trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

About trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 89075791) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name	trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID	89075791
Molecular Formula	C28H46O3
Molecular Weight	430.67 g/mol
Exact Mass	430.34
IUPAC Name	trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILES	C=C1[C@H](O)CC(=C/C=C2\CCC[C@](C)(/C(C)=C(\C)CCCC(C)(C)O)C2CC)C[C@H]1O
InChI	InChI=1S/C28H46O3/c1-8-24-23(14-13-22-17-25(29)20(3)26(30)18-22)12-10-16-28(24,7)21(4)19(2)11-9-15-27(5,6)31/h13-14,24-26,29-31H,3,8-12,15-18H2,1-2,4-7H3/b21-19+,23-14+/t24?,25-,26-,28-/m1/s1
InChIKey	LDRDWZCVSKBIQV-ZHIZGXQJSA-N
XLogP	6.41
TPSA	60.69 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 89075791) is trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@](C)(/C(C)=C(\C)CCCC(C)(C)O)C2CC)C[C@H]1O.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is LDRDWZCVSKBIQV-ZHIZGXQJSA-N. The full InChI is InChI=1S/C28H46O3/c1-8-24-23(14-13-22-17-25(29)20(3)26(30)18-22)12-10-16-28(24,7)21(4)19(2)11-9-15-27(5,6)31/h13-14,24-26,29-31H,3,8-12,15-18H2,1-2,4-7H3/b21-19+,23-14+/t24?,25-,26-,28-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 430.67 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 89075791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).