(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C21H34O6 — CID 72704485

IUPAC(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESC/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C21H34O6/c1-13(7-10-17(23)20(2,3)25)6-5-11-21(4,26)18-12-14-16(27-18)9-8-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/b13-6+/t15-,17-,18+,21+/m1/s1
InChIKeyGNNBTXNIZDKENT-YIVRKDDVSA-N
MW382.50 g/mol
LogP2.14
Rot. Bonds8

About (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 72704485) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID72704485
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESC/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C21H34O6/c1-13(7-10-17(23)20(2,3)25)6-5-11-21(4,26)18-12-14-16(27-18)9-8-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/b13-6+/t15-,17-,18+,21+/m1/s1
InChIKeyGNNBTXNIZDKENT-YIVRKDDVSA-N
XLogP2.14
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-5-hydroxy-2-[(2S,5R,6S)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704484
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
2-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 85216379
(2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 162976037
(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 122184714
5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 139585020
(2Z,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 156580639
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764
2-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 75149545
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 139588181
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 72704485) is (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is C/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1)CC[C@@H](O)C(C)(C)O.
What is the InChIKey of (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is GNNBTXNIZDKENT-YIVRKDDVSA-N. The full InChI is InChI=1S/C21H34O6/c1-13(7-10-17(23)20(2,3)25)6-5-11-21(4,26)18-12-14-16(27-18)9-8-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/b13-6+/t15-,17-,18+,21+/m1/s1.
What are the key properties of (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 382.50 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 72704485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).