(1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol

C15H24O3 — CID 139588432

IUPAC(1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol
SMILESCC1=C[C@@H]2[C@@H]([C@H](C)CO)[C@@H](O)C=C(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C15H24O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4-5,10-18H,6-7H2,1-3H3/t10-,11+,12+,13-,14+,15-/m1/s1
InChIKeyVBJDHIYJUUBFBR-ULXLPNHUSA-N
MW252.35 g/mol
LogP1.50
Rot. Bonds2

About (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol

(1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol (PubChem CID 139588432) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol.

Molecular Properties

Compound Name(1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol
PubChem CID139588432
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol
SMILESCC1=C[C@@H]2[C@@H]([C@H](C)CO)[C@@H](O)C=C(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C15H24O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4-5,10-18H,6-7H2,1-3H3/t10-,11+,12+,13-,14+,15-/m1/s1
InChIKeyVBJDHIYJUUBFBR-ULXLPNHUSA-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'}

Analyze (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
The IUPAC name of (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol (CID 139588432) is (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol.
What is the SMILES notation for (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
The canonical SMILES for (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol is CC1=C[C@@H]2[C@@H]([C@H](C)CO)[C@@H](O)C=C(C)[C@@H]2C[C@H]1O.
What is the InChIKey of (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
The InChIKey is VBJDHIYJUUBFBR-ULXLPNHUSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4-5,10-18H,6-7H2,1-3H3/t10-,11+,12+,13-,14+,15-/m1/s1.
What are the key properties of (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
(1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-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 (1S,2R,4aR,6R,8aS)-1-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol is sourced from PubChem (CID 139588432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).