(2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol

C20H38O3 — CID 163106468

IUPAC(2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol
SMILESC=C(CCC[C@@H](C)CCC[C@]1(C)CCCC(C)(C)O1)[C@H](O)CO
InChIInChI=1S/C20H38O3/c1-16(9-6-11-17(2)18(22)15-21)10-7-13-20(5)14-8-12-19(3,4)23-20/h16,18,21-22H,2,6-15H2,1,3-5H3/t16-,18-,20-/m1/s1
InChIKeyWSHXZEKFCZOCJL-YVWKXTFCSA-N
MW326.52 g/mol
LogP4.61
Rot. Bonds10

About (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol

(2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol (PubChem CID 163106468) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol.

Molecular Properties

Compound Name(2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol
PubChem CID163106468
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol
SMILESC=C(CCC[C@@H](C)CCC[C@]1(C)CCCC(C)(C)O1)[C@H](O)CO
InChIInChI=1S/C20H38O3/c1-16(9-6-11-17(2)18(22)15-21)10-7-13-20(5)14-8-12-19(3,4)23-20/h16,18,21-22H,2,6-15H2,1,3-5H3/t16-,18-,20-/m1/s1
InChIKeyWSHXZEKFCZOCJL-YVWKXTFCSA-N
XLogP4.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
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 (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol?
The IUPAC name of (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol (CID 163106468) is (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol.
What is the SMILES notation for (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol?
The canonical SMILES for (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol is C=C(CCC[C@@H](C)CCC[C@]1(C)CCCC(C)(C)O1)[C@H](O)CO.
What is the InChIKey of (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol?
The InChIKey is WSHXZEKFCZOCJL-YVWKXTFCSA-N. The full InChI is InChI=1S/C20H38O3/c1-16(9-6-11-17(2)18(22)15-21)10-7-13-20(5)14-8-12-19(3,4)23-20/h16,18,21-22H,2,6-15H2,1,3-5H3/t16-,18-,20-/m1/s1.
What are the key properties of (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol?
(2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol has a molecular weight of 326.52 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-methyl-3-methylidene-10-[(2R)-2,6,6-trimethyloxan-2-yl]decane-1,2-diol is sourced from PubChem (CID 163106468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).