(E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol

C20H34O2 — CID 162965284

IUPAC(E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILESCC1=C(CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(CO)[C@@H]2CC1
InChIInChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,18,21-22H,5-9,11-14H2,1-4H3/b15-10+/t18-,19+,20+/m0/s1
InChIKeyFRYRJVDSUKOBCX-XNVZFUIXSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds5

About (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol

(E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol (PubChem CID 162965284) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
PubChem CID162965284
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
SMILESCC1=C(CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(CO)[C@@H]2CC1
InChIInChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,18,21-22H,5-9,11-14H2,1-4H3/b15-10+/t18-,19+,20+/m0/s1
InChIKeyFRYRJVDSUKOBCX-XNVZFUIXSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The IUPAC name of (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol (CID 162965284) is (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol.
What is the SMILES notation for (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The canonical SMILES for (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol is CC1=C(CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(CO)[C@@H]2CC1.
What is the InChIKey of (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
The InChIKey is FRYRJVDSUKOBCX-XNVZFUIXSA-N. The full InChI is InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,18,21-22H,5-9,11-14H2,1-4H3/b15-10+/t18-,19+,20+/m0/s1.
What are the key properties of (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol?
(E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol is sourced from PubChem (CID 162965284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).