(1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

C15H26O2 — CID 156582176

IUPAC(1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
SMILESCC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(CO)=C[C@H]12
InChIInChI=1S/C15H26O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10-11,13-14,16-17H,4-7,9H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyHMMDOUGSSLPXAX-ZGKBOVNRSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds2

About (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

(1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol (PubChem CID 156582176) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
PubChem CID156582176
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
SMILESCC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(CO)=C[C@H]12
InChIInChI=1S/C15H26O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10-11,13-14,16-17H,4-7,9H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyHMMDOUGSSLPXAX-ZGKBOVNRSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
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 (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol?
The IUPAC name of (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol (CID 156582176) is (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol is CC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(CO)=C[C@H]12.
What is the InChIKey of (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol?
The InChIKey is HMMDOUGSSLPXAX-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10-11,13-14,16-17H,4-7,9H2,1-3H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol?
(1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,8aS)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 156582176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).