(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

C26H34O10 — CID 162818619

IUPAC(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
SMILESCC1(C)OC[C@]2(C(O)CC(=O)O)C1CC(=O)[C@@]1(C)C2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O
InChIInChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24+,25+,26+/m0/s1
InChIKeyJSDNZHXBKWCZDG-XUBSSYRFSA-N
MW506.55 g/mol
LogP2.18
Rot. Bonds6

About (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid (PubChem CID 162818619) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid.

Molecular Properties

Compound Name(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
PubChem CID162818619
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
SMILESCC1(C)OC[C@]2(C(O)CC(=O)O)C1CC(=O)[C@@]1(C)C2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O
InChIInChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24+,25+,26+/m0/s1
InChIKeyJSDNZHXBKWCZDG-XUBSSYRFSA-N
XLogP2.18
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
CID 162846961
3-[7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
CID 25022666
sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
CID 23708974
2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid
CID 71171567
(2'R,3S,4R,4aR,7R,8R,8aS)-8-[(1S)-1-acetyloxy-2-carboxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
CID 125416409
(1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
CID 162947028
1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
CID 162947027
5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid
CID 163045403
(1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
CID 171666196
[1-(dimethylamino)-4-methylcyclohexyl]-(furan-3-yl)methanol
CID 79074647
3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
CID 163184182
(3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
CID 124708033

Frequently Asked Questions

What is the IUPAC name of (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid?
The IUPAC name of (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid (CID 162818619) is (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid.
What is the SMILES notation for (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid?
The canonical SMILES for (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid is CC1(C)OC[C@]2(C(O)CC(=O)O)C1CC(=O)[C@@]1(C)C2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O.
What is the InChIKey of (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid?
The InChIKey is JSDNZHXBKWCZDG-XUBSSYRFSA-N. The full InChI is InChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24+,25+,26+/m0/s1.
What are the key properties of (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid?
(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid has a molecular weight of 506.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid is sourced from PubChem (CID 162818619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).