(1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol

C15H26O3 — CID 24777882

IUPAC(1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol
SMILESCC(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]2CCC(CO)=C[C@@H]12
InChIInChI=1S/C15H26O3/c1-9(2)11-7-14(17)15(3,18)13-5-4-10(8-16)6-12(11)13/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyFITSCFHGUVVJJV-YTFOTSKYSA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds2

About (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol

(1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol (PubChem CID 24777882) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol
PubChem CID24777882
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol
SMILESCC(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]2CCC(CO)=C[C@@H]12
InChIInChI=1S/C15H26O3/c1-9(2)11-7-14(17)15(3,18)13-5-4-10(8-16)6-12(11)13/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyFITSCFHGUVVJJV-YTFOTSKYSA-N
XLogP1.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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'}

Analyze (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol?
The IUPAC name of (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol (CID 24777882) is (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol.
What is the SMILES notation for (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol?
The canonical SMILES for (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol is CC(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]2CCC(CO)=C[C@@H]12.
What is the InChIKey of (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol?
The InChIKey is FITSCFHGUVVJJV-YTFOTSKYSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)11-7-14(17)15(3,18)13-5-4-10(8-16)6-12(11)13/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol?
(1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol has a molecular weight of 254.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol is sourced from PubChem (CID 24777882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).