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

C27H42O5 — CID 54357093

IUPAC(6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC(=O)CC(C)(O)CO)C[C@@H](O)CC1O
InChIInChI=1S/C27H42O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21,23-25,28-29,31-32H,2,5-6,9-16H2,1,3-4H3/t17-,21-,23-,24?,25?,26?,27-/m1/s1
InChIKeyUJVUXWQBSVDWHC-SANHLMOHSA-N
MW446.63 g/mol
LogP3.86
Rot. Bonds7

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

(6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one (PubChem CID 54357093) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one.

Molecular Properties

Compound Name(6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one
PubChem CID54357093
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC(=O)CC(C)(O)CO)C[C@@H](O)CC1O
InChIInChI=1S/C27H42O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21,23-25,28-29,31-32H,2,5-6,9-16H2,1,3-4H3/t17-,21-,23-,24?,25?,26?,27-/m1/s1
InChIKeyUJVUXWQBSVDWHC-SANHLMOHSA-N
XLogP3.86
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one
CID 6439609
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
(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
(3R,6R)-6-[(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]-2,3-dimethylheptane-1,2,3-triol
CID 177475275
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
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10320398
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)-5-[2-[(1R,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87510573
5-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-5-methyl-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 72588097

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one?
The IUPAC name of (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one (CID 54357093) is (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one.
What is the SMILES notation for (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one?
The canonical SMILES for (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC(=O)CC(C)(O)CO)C[C@@H](O)CC1O.
What is the InChIKey of (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one?
The InChIKey is UJVUXWQBSVDWHC-SANHLMOHSA-N. The full InChI is InChI=1S/C27H42O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21,23-25,28-29,31-32H,2,5-6,9-16H2,1,3-4H3/t17-,21-,23-,24?,25?,26?,27-/m1/s1.
What are the key properties of (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one?
(6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one has a molecular weight of 446.63 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,7aR)-4-[2-[(5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one is sourced from PubChem (CID 54357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).