(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one

C20H30O3 — CID 11012596

IUPAC(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one
SMILESC=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2=O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H30O3/c1-7-20(6)11-10-14(12-16(20)13(2)3)15-8-9-17(19(4,5)22)23-18(15)21/h7-8,14,16-17,22H,1-2,9-12H2,3-6H3/t14-,16+,17+,20-/m0/s1
InChIKeyITQMHGITORVJJF-MCNSXXNHSA-N
MW318.46 g/mol
LogP4.18
Rot. Bonds4

About (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one

(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one (PubChem CID 11012596) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one
PubChem CID11012596
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one
SMILESC=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2=O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H30O3/c1-7-20(6)11-10-14(12-16(20)13(2)3)15-8-9-17(19(4,5)22)23-18(15)21/h7-8,14,16-17,22H,1-2,9-12H2,3-6H3/t14-,16+,17+,20-/m0/s1
InChIKeyITQMHGITORVJJF-MCNSXXNHSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
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)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one (CID 11012596) is (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one is C=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2=O)C[C@@H]1C(=C)C.
What is the InChIKey of (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one?
The InChIKey is ITQMHGITORVJJF-MCNSXXNHSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-20(6)11-10-14(12-16(20)13(2)3)15-8-9-17(19(4,5)22)23-18(15)21/h7-8,14,16-17,22H,1-2,9-12H2,3-6H3/t14-,16+,17+,20-/m0/s1.
What are the key properties of (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one?
(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one has a molecular weight of 318.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 11012596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).