(2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol

C15H26O3 — CID 11288276

IUPAC(2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
SMILESC=C1CCC[C@]2(C)CC[C@@H]([C@@](C)(O)CO)C[C@]12O
InChIInChI=1S/C15H26O3/c1-11-5-4-7-13(2)8-6-12(9-15(11,13)18)14(3,17)10-16/h12,16-18H,1,4-10H2,2-3H3/t12-,13-,14+,15+/m1/s1
InChIKeyUJAAZUOEEYZOLC-KBXIAJHMSA-N
MW254.37 g/mol
LogP2.01
Rot. Bonds2

About (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol

(2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol (PubChem CID 11288276) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
PubChem CID11288276
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
SMILESC=C1CCC[C@]2(C)CC[C@@H]([C@@](C)(O)CO)C[C@]12O
InChIInChI=1S/C15H26O3/c1-11-5-4-7-13(2)8-6-12(9-15(11,13)18)14(3,17)10-16/h12,16-18H,1,4-10H2,2-3H3/t12-,13-,14+,15+/m1/s1
InChIKeyUJAAZUOEEYZOLC-KBXIAJHMSA-N
XLogP2.01
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 ≤ 52.01
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 (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
The IUPAC name of (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol (CID 11288276) is (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
The canonical SMILES for (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol is C=C1CCC[C@]2(C)CC[C@@H]([C@@](C)(O)CO)C[C@]12O.
What is the InChIKey of (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
The InChIKey is UJAAZUOEEYZOLC-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H26O3/c1-11-5-4-7-13(2)8-6-12(9-15(11,13)18)14(3,17)10-16/h12,16-18H,1,4-10H2,2-3H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
(2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol has a molecular weight of 254.37 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol is sourced from PubChem (CID 11288276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).