(2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol

C28H44O3 — CID 87356445

IUPAC(2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol
SMILESC=C1CC(O)[C@H](O)C(O)C1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C
InChIInChI=1S/C28H44O3/c1-17(2)18(3)9-10-19(4)23-13-14-24-21(8-7-15-28(23,24)6)11-12-22-20(5)16-25(29)27(31)26(22)30/h9-12,17-19,23-27,29-31H,5,7-8,13-16H2,1-4,6H3/b10-9+,21-11?,22-12?/t18-,19-,23-,24?,25?,26?,27+,28-/m1/s1
InChIKeySLKNTJYCDPZKBX-HMJCIOFYSA-N
MW428.66 g/mol
LogP5.58
Rot. Bonds5

About (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol

(2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol (PubChem CID 87356445) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol
PubChem CID87356445
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name(2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol
SMILESC=C1CC(O)[C@H](O)C(O)C1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C
InChIInChI=1S/C28H44O3/c1-17(2)18(3)9-10-19(4)23-13-14-24-21(8-7-15-28(23,24)6)11-12-22-20(5)16-25(29)27(31)26(22)30/h9-12,17-19,23-27,29-31H,5,7-8,13-16H2,1-4,6H3/b10-9+,21-11?,22-12?/t18-,19-,23-,24?,25?,26?,27+,28-/m1/s1
InChIKeySLKNTJYCDPZKBX-HMJCIOFYSA-N
XLogP5.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol with MolForge

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Related Compounds

(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 86280331
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6540731
(1S,3Z)-3-[(2E)-2-[1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 59753066
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90820058
(3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methylidenecyclohexane-1,1,3-triol
CID 87805756
(1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 163080775
1-[(1S,3E)-3-[(2E)-2-[(1R)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370594
1-[(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370566
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methylidenecyclohexane-1,1,3-triol
CID 87087721
1-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143488970
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-(trideuteriomethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 71749293

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol?
The IUPAC name of (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol (CID 87356445) is (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol.
What is the SMILES notation for (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol?
The canonical SMILES for (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol is C=C1CC(O)[C@H](O)C(O)C1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C.
What is the InChIKey of (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol?
The InChIKey is SLKNTJYCDPZKBX-HMJCIOFYSA-N. The full InChI is InChI=1S/C28H44O3/c1-17(2)18(3)9-10-19(4)23-13-14-24-21(8-7-15-28(23,24)6)11-12-22-20(5)16-25(29)27(31)26(22)30/h9-12,17-19,23-27,29-31H,5,7-8,13-16H2,1-4,6H3/b10-9+,21-11?,22-12?/t18-,19-,23-,24?,25?,26?,27+,28-/m1/s1.
What are the key properties of (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol?
(2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol has a molecular weight of 428.66 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(1R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2,3-triol is sourced from PubChem (CID 87356445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).