cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H42O3 — CID 98044057

IUPACcis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2\CCC[C@@]3(C)[C@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@]23C)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C28H42O3/c1-18(7-12-25(30)20-8-9-20)24-13-15-27(3)22(6-5-14-28(24,27)4)11-10-21-16-23(29)17-26(31)19(21)2/h7,10-12,18,20,23-26,29-31H,2,5-6,8-9,13-17H2,1,3-4H3/b12-7+,21-10-,22-11-/t18-,23+,24+,25-,26+,27+,28+/m1/s1
InChIKeyDJXFYPCZCCPBLC-WAHSHXKDSA-N
MW426.64 g/mol
LogP5.48
Rot. Bonds5

About cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 98044057) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID98044057
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Namecis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2\CCC[C@@]3(C)[C@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@]23C)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C28H42O3/c1-18(7-12-25(30)20-8-9-20)24-13-15-27(3)22(6-5-14-28(24,27)4)11-10-21-16-23(29)17-26(31)19(21)2/h7,10-12,18,20,23-26,29-31H,2,5-6,8-9,13-17H2,1,3-4H3/b12-7+,21-10-,22-11-/t18-,23+,24+,25-,26+,27+,28+/m1/s1
InChIKeyDJXFYPCZCCPBLC-WAHSHXKDSA-N
XLogP5.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 66575861
trans-(1R,3S,5E)-5-[(2E)-2-[1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44593760
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1R,3aR,7aR)-1-[(E,2S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 126843202
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87339830
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6436131
(3S)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87694004
trans-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 73013362
trans-(1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
CID 146155947
trans-(1R,3S)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
CID 154701714
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 166640076
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 123356241
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90700971

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 98044057) is cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2\CCC[C@@]3(C)[C@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@]23C)C[C@H](O)C[C@@H]1O.
What is the InChIKey of cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is DJXFYPCZCCPBLC-WAHSHXKDSA-N. The full InChI is InChI=1S/C28H42O3/c1-18(7-12-25(30)20-8-9-20)24-13-15-27(3)22(6-5-14-28(24,27)4)11-10-21-16-23(29)17-26(31)19(21)2/h7,10-12,18,20,23-26,29-31H,2,5-6,8-9,13-17H2,1,3-4H3/b12-7+,21-10-,22-11-/t18-,23+,24+,25-,26+,27+,28+/m1/s1.
What are the key properties of cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 426.64 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 98044057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).