trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol

C27H46O3 — CID 10454734

IUPACtrans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H46O3/c1-7-27(30,8-2)16-10-9-15-26(6)17-14-22(25(26,4)5)13-11-12-21-18-23(28)19-24(29)20(21)3/h11-13,22-24,28-30H,3,7-10,14-19H2,1-2,4-6H3/b13-11+,21-12-/t22-,23-,24+,26+/m1/s1
InChIKeyHSOOTEOVESJJTG-VMRBEBDDSA-N
MW418.66 g/mol
LogP6.09
Rot. Bonds9

About trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10454734) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID10454734
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Nametrans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H46O3/c1-7-27(30,8-2)16-10-9-15-26(6)17-14-22(25(26,4)5)13-11-12-21-18-23(28)19-24(29)20(21)3/h11-13,22-24,28-30H,3,7-10,14-19H2,1-2,4-6H3/b13-11+,21-12-/t22-,23-,24+,26+/m1/s1
InChIKeyHSOOTEOVESJJTG-VMRBEBDDSA-N
XLogP6.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol (CID 10454734) is trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is HSOOTEOVESJJTG-VMRBEBDDSA-N. The full InChI is InChI=1S/C27H46O3/c1-7-27(30,8-2)16-10-9-15-26(6)17-14-22(25(26,4)5)13-11-12-21-18-23(28)19-24(29)20(21)3/h11-13,22-24,28-30H,3,7-10,14-19H2,1-2,4-6H3/b13-11+,21-12-/t22-,23-,24+,26+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 418.66 g/mol, XLogP of 6.09, 9 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-[(E)-3-[(1S,3S)-3-(5-ethyl-5-hydroxyheptyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).