(2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid

C27H42O6 — CID 57298706

IUPAC(2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](O)C[C@@](C)(O)C(=O)O)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H42O6/c1-16(12-21(29)15-27(4,33)25(31)32)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(30)17(19)2/h7-8,16,20-24,28-30,33H,2,5-6,9-15H2,1,3-4H3,(H,31,32)/t16-,20-,21+,22-,23?,24+,26-,27-/m1/s1
InChIKeyKDTDLMTVHWPYCR-LQTUFNQZSA-N
MW462.63 g/mol
LogP3.74
Rot. Bonds7

About (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid

(2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid (PubChem CID 57298706) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid
PubChem CID57298706
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name(2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](O)C[C@@](C)(O)C(=O)O)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H42O6/c1-16(12-21(29)15-27(4,33)25(31)32)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(30)17(19)2/h7-8,16,20-24,28-30,33H,2,5-6,9-15H2,1,3-4H3,(H,31,32)/t16-,20-,21+,22-,23?,24+,26-,27-/m1/s1
InChIKeyKDTDLMTVHWPYCR-LQTUFNQZSA-N
XLogP3.74
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid with MolForge

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Related Compounds

trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57237678
(6S)-6-[(4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 12881287
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-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 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-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 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-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 13019052
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-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 10094239
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-4,7,7,7-tetrafluoro-5,6-dihydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88517900
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91827821
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,6S)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54053339
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-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 169424948
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-fluoro-6-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 88640984
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-6-fluoro-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 54500903

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid?
The IUPAC name of (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid (CID 57298706) is (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid.
What is the SMILES notation for (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid?
The canonical SMILES for (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H](O)C[C@@](C)(O)C(=O)O)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid?
The InChIKey is KDTDLMTVHWPYCR-LQTUFNQZSA-N. The full InChI is InChI=1S/C27H42O6/c1-16(12-21(29)15-27(4,33)25(31)32)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(30)17(19)2/h7-8,16,20-24,28-30,33H,2,5-6,9-15H2,1,3-4H3,(H,31,32)/t16-,20-,21+,22-,23?,24+,26-,27-/m1/s1.
What are the key properties of (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid?
(2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid has a molecular weight of 462.63 g/mol, XLogP of 3.74, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-6-[(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]-2,4-dihydroxy-2-methylheptanoic acid is sourced from PubChem (CID 57298706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).