[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

C15H26O3 — CID 14433068

IUPAC[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12
InChIInChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyZVTXMJUNGOWZRE-BYNSBNAKSA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds3

About [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol (PubChem CID 14433068) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
PubChem CID14433068
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12
InChIInChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyZVTXMJUNGOWZRE-BYNSBNAKSA-N
XLogP1.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol (CID 14433068) is [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol is C[C@]1(CO)CCC[C@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12.
What is the InChIKey of [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?
The InChIKey is ZVTXMJUNGOWZRE-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?
[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol has a molecular weight of 254.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 14433068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).