(2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one

C27H38O4 — CID 59043426

IUPAC(2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C=C(C)C(=O)O2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,13,16,21-25,28-29H,3,5-6,9-12,14-15H2,1-2,4H3/b19-7+,20-8-/t16-,21-,22+,23-,24?,25+,27-/m1/s1
InChIKeyGHDZZTBUTXUVJR-AKVFONKNSA-N
MW426.60 g/mol
LogP5.03
Rot. Bonds4

About (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one

(2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one (PubChem CID 59043426) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one
PubChem CID59043426
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C=C(C)C(=O)O2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,13,16,21-25,28-29H,3,5-6,9-12,14-15H2,1-2,4H3/b19-7+,20-8-/t16-,21-,22+,23-,24?,25+,27-/m1/s1
InChIKeyGHDZZTBUTXUVJR-AKVFONKNSA-N
XLogP5.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

(4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-propyloxolan-2-one
CID 11995636
5-[(3R)-3-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylideneoxolan-2-one
CID 90765227
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-octyloxolan-2-one
CID 58668247
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 5283723
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87775809
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171156750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one (CID 59043426) is (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C=C(C)C(=O)O2)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one?
The InChIKey is GHDZZTBUTXUVJR-AKVFONKNSA-N. The full InChI is InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,13,16,21-25,28-29H,3,5-6,9-12,14-15H2,1-2,4H3/b19-7+,20-8-/t16-,21-,22+,23-,24?,25+,27-/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one?
(2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one has a molecular weight of 426.60 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 59043426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).