(2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid

C29H41NO7 — CID 38360528

IUPAC(2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O
InChIInChI=1S/C29H41NO7/c1-7-14(2)22(26(35)36)30-13-18-16(25(30)34)10-19(31)17-11-29(37-23(17)18)15(3)8-9-21-27(4,5)24(33)20(32)12-28(21,29)6/h10,14-15,20-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t14-,15+,20+,21+,22-,24+,28-,29+/m0/s1
InChIKeyIJYTXOHZOXDJGZ-WVXHZIOXSA-N
MW515.65 g/mol
LogP3.73
Rot. Bonds4

About (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid

(2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid (PubChem CID 38360528) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid
PubChem CID38360528
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name(2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O
InChIInChI=1S/C29H41NO7/c1-7-14(2)22(26(35)36)30-13-18-16(25(30)34)10-19(31)17-11-29(37-23(17)18)15(3)8-9-21-27(4,5)24(33)20(32)12-28(21,29)6/h10,14-15,20-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t14-,15+,20+,21+,22-,24+,28-,29+/m0/s1
InChIKeyIJYTXOHZOXDJGZ-WVXHZIOXSA-N
XLogP3.73
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

(2R,3S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid
CID 51693999
(2S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-4-methylpentanoic acid
CID 139584630
(2S)-2-[(3S,7R,8R,8aS)-3-acetyloxy-2,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
CID 23955790
(2S)-2-[(3S,4aR,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-hydroxypropanoic acid
CID 163138572
(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
CID 124871460
2-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoic acid
CID 156583090
(2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid
CID 162885641
(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
CID 170990545
(8R)-7'-formyl-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-carboxylic acid
CID 10387286
5-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanoic acid
CID 125416444
[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate
CID 170989078
(3S,4aR,7S,8S,8aR)-7'-[(3S,4aR,7S,8S,8'R,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
CID 163026050

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid (CID 38360528) is (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O.
What is the InChIKey of (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid?
The InChIKey is IJYTXOHZOXDJGZ-WVXHZIOXSA-N. The full InChI is InChI=1S/C29H41NO7/c1-7-14(2)22(26(35)36)30-13-18-16(25(30)34)10-19(31)17-11-29(37-23(17)18)15(3)8-9-21-27(4,5)24(33)20(32)12-28(21,29)6/h10,14-15,20-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t14-,15+,20+,21+,22-,24+,28-,29+/m0/s1.
What are the key properties of (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid?
(2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid has a molecular weight of 515.65 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid is sourced from PubChem (CID 38360528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).