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

C15H26O3 — CID 71524401

IUPAC(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
SMILESCC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)[C@@H](O)CC1
InChIInChI=1S/C15H26O3/c1-10-4-5-13(17)14(2)7-6-11(8-12(10)14)15(3,18)9-16/h11,13,16-18H,4-9H2,1-3H3/t11-,13-,14-,15-/m0/s1
InChIKeyXPNTZHDXQQJTAF-MXAVVETBSA-N
MW254.37 g/mol
LogP2.01
Rot. Bonds2

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

(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol (PubChem CID 71524401) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
PubChem CID71524401
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
SMILESCC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)[C@@H](O)CC1
InChIInChI=1S/C15H26O3/c1-10-4-5-13(17)14(2)7-6-11(8-12(10)14)15(3,18)9-16/h11,13,16-18H,4-9H2,1-3H3/t11-,13-,14-,15-/m0/s1
InChIKeyXPNTZHDXQQJTAF-MXAVVETBSA-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-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
The IUPAC name of (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol (CID 71524401) is (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
The canonical SMILES for (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol is CC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)[C@@H](O)CC1.
What is the InChIKey of (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
The InChIKey is XPNTZHDXQQJTAF-MXAVVETBSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-4-5-13(17)14(2)7-6-11(8-12(10)14)15(3,18)9-16/h11,13,16-18H,4-9H2,1-3H3/t11-,13-,14-,15-/m0/s1.
What are the key properties of (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol?
(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-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-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol is sourced from PubChem (CID 71524401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).