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

C20H34O2 — CID 162994951

IUPAC(3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(14-21)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17,21-22H,1,7,9-14H2,2-5H3/t16-,17-,19+,20+/m0/s1
InChIKeyJUENCELUXPMFLV-RAUXBKROSA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds5

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

(3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol (PubChem CID 162994951) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
PubChem CID162994951
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(14-21)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17,21-22H,1,7,9-14H2,2-5H3/t16-,17-,19+,20+/m0/s1
InChIKeyJUENCELUXPMFLV-RAUXBKROSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
The IUPAC name of (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol (CID 162994951) is (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol.
What is the SMILES notation for (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
The canonical SMILES for (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol is C=C[C@@](C)(O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
The InChIKey is JUENCELUXPMFLV-RAUXBKROSA-N. The full InChI is InChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(14-21)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17,21-22H,1,7,9-14H2,2-5H3/t16-,17-,19+,20+/m0/s1.
What are the key properties of (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
(3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol is sourced from PubChem (CID 162994951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).