trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C26H38O3 — CID 135235382

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O3/c1-17-20(15-22(27)16-25(17)29)11-8-18-5-4-14-26(2)21(12-13-23(18)26)6-3-7-24(28)19-9-10-19/h3,7-8,11,19,21-25,27-29H,1,4-6,9-10,12-16H2,2H3/b7-3+,18-8+,20-11-/t21-,22+,23-,24+,25-,26+/m0/s1
InChIKeyGKZFLYUIBWGCHA-ICJXZASBSA-N
MW398.59 g/mol
LogP4.84
Rot. Bonds5

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 135235382) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID135235382
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O3/c1-17-20(15-22(27)16-25(17)29)11-8-18-5-4-14-26(2)21(12-13-23(18)26)6-3-7-24(28)19-9-10-19/h3,7-8,11,19,21-25,27-29H,1,4-6,9-10,12-16H2,2H3/b7-3+,18-8+,20-11-/t21-,22+,23-,24+,25-,26+/m0/s1
InChIKeyGKZFLYUIBWGCHA-ICJXZASBSA-N
XLogP4.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
CID 10194959
2-[(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]acetaldehyde
CID 89191868
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
[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-(2,3,4,5,6-pentafluorophenyl)carbamate
CID 10167758

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 135235382) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is GKZFLYUIBWGCHA-ICJXZASBSA-N. The full InChI is InChI=1S/C26H38O3/c1-17-20(15-22(27)16-25(17)29)11-8-18-5-4-14-26(2)21(12-13-23(18)26)6-3-7-24(28)19-9-10-19/h3,7-8,11,19,21-25,27-29H,1,4-6,9-10,12-16H2,2H3/b7-3+,18-8+,20-11-/t21-,22+,23-,24+,25-,26+/m0/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 398.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 135235382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).