(1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol

C15H24O3 — CID 15767796

IUPAC(1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol
SMILESC=C1[C@H]2CCC(CO)=C[C@@H]2[C@@H](C(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O3/c1-8(2)13-12-6-10(7-16)4-5-11(12)9(3)14(17)15(13)18/h6,8,11-18H,3-5,7H2,1-2H3/t11-,12+,13-,14+,15+/m1/s1
InChIKeyUVTLHLFAIAGPPT-SEBNEYGDSA-N
MW252.35 g/mol
LogP1.50
Rot. Bonds2

About (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol

(1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol (PubChem CID 15767796) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol
PubChem CID15767796
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol
SMILESC=C1[C@H]2CCC(CO)=C[C@@H]2[C@@H](C(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O3/c1-8(2)13-12-6-10(7-16)4-5-11(12)9(3)14(17)15(13)18/h6,8,11-18H,3-5,7H2,1-2H3/t11-,12+,13-,14+,15+/m1/s1
InChIKeyUVTLHLFAIAGPPT-SEBNEYGDSA-N
XLogP1.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.50
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,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol?
The IUPAC name of (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol (CID 15767796) is (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol.
What is the SMILES notation for (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol?
The canonical SMILES for (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol is C=C1[C@H]2CCC(CO)=C[C@@H]2[C@@H](C(C)C)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol?
The InChIKey is UVTLHLFAIAGPPT-SEBNEYGDSA-N. The full InChI is InChI=1S/C15H24O3/c1-8(2)13-12-6-10(7-16)4-5-11(12)9(3)14(17)15(13)18/h6,8,11-18H,3-5,7H2,1-2H3/t11-,12+,13-,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol?
(1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol has a molecular weight of 252.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3-diol is sourced from PubChem (CID 15767796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).