trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H44O4 — CID 87924108

IUPACtrans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(C(C)(C)OCCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C28H44O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-28(6)23(20)12-13-25(28)27(4,5)32-16-8-14-26(2,3)31/h10-11,13,22-24,29-31H,1,7-9,12,14-18H2,2-6H3/t22-,23+,24+,28+/m1/s1
InChIKeyODDHOLKAUUTAAZ-DELVEFKNSA-N
MW444.66 g/mol
LogP5.39
Rot. Bonds7

About trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 87924108) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID87924108
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Nametrans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(C(C)(C)OCCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C28H44O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-28(6)23(20)12-13-25(28)27(4,5)32-16-8-14-26(2,3)31/h10-11,13,22-24,29-31H,1,7-9,12,14-18H2,2-6H3/t22-,23+,24+,28+/m1/s1
InChIKeyODDHOLKAUUTAAZ-DELVEFKNSA-N
XLogP5.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89080466
trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57031002
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[3-(4-hydroxy-4-methylpentoxy)prop-1-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57193578
tert-butyl 2-[[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
CID 87347118
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90937200
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91583842
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89059376
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89226433
acetyl acetate;[(3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate;(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 160891491

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87924108) is trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)C(C(C)(C)OCCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ODDHOLKAUUTAAZ-DELVEFKNSA-N. The full InChI is InChI=1S/C28H44O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-28(6)23(20)12-13-25(28)27(4,5)32-16-8-14-26(2,3)31/h10-11,13,22-24,29-31H,1,7-9,12,14-18H2,2-6H3/t22-,23+,24+,28+/m1/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 444.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 87924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).