trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C31H50O4 — CID 142954516

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]34CC3([C@@H](C)OCCCC(O)(CCC)CCC)CCC24)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H50O4/c1-5-13-29(34,14-6-2)15-8-18-35-23(4)30-17-12-27-24(9-7-16-31(27,30)21-30)10-11-25-19-26(32)20-28(33)22(25)3/h10-11,23,26-28,32-34H,3,5-9,12-21H2,1-2,4H3/b24-10+,25-11-/t23-,26-,27?,28+,30?,31-/m1/s1
InChIKeySWCCOXNIOVSCPA-WKMKDAQFSA-N
MW486.74 g/mol
LogP6.40
Rot. Bonds11

About trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 142954516) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID142954516
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]34CC3([C@@H](C)OCCCC(O)(CCC)CCC)CCC24)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H50O4/c1-5-13-29(34,14-6-2)15-8-18-35-23(4)30-17-12-27-24(9-7-16-31(27,30)21-30)10-11-25-19-26(32)20-28(33)22(25)3/h10-11,23,26-28,32-34H,3,5-9,12-21H2,1-2,4H3/b24-10+,25-11-/t23-,26-,27?,28+,30?,31-/m1/s1
InChIKeySWCCOXNIOVSCPA-WKMKDAQFSA-N
XLogP6.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4,6-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10367721
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4,5-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 101018468
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4,4-dichloro-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 177483736
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88596259
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)-5-[2-[(1R,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54326530
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90752096
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6398761
trans-(1R,3S,5E)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 12019456
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(2S)-2-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 87308894
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10302911
(1R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,7-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 88995011

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 142954516) is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]34CC3([C@@H](C)OCCCC(O)(CCC)CCC)CCC24)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is SWCCOXNIOVSCPA-WKMKDAQFSA-N. The full InChI is InChI=1S/C31H50O4/c1-5-13-29(34,14-6-2)15-8-18-35-23(4)30-17-12-27-24(9-7-16-31(27,30)21-30)10-11-25-19-26(32)20-28(33)22(25)3/h10-11,23,26-28,32-34H,3,5-9,12-21H2,1-2,4H3/b24-10+,25-11-/t23-,26-,27?,28+,30?,31-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 486.74 g/mol, XLogP of 6.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 142954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).