(1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one

C20H32O3 — CID 16742816

IUPAC(1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one
SMILESCOCOC(C)(C)C/C=C\[C@H]1C[C@@]12CC[C@H]1C(=O)CCC[C@@]12C
InChIInChI=1S/C20H32O3/c1-18(2,23-14-22-4)10-5-7-15-13-20(15)12-9-16-17(21)8-6-11-19(16,20)3/h5,7,15-16H,6,8-14H2,1-4H3/b7-5-/t15-,16-,19-,20-/m0/s1
InChIKeyCQSIKUYTKYLSIH-DTIHDNMJSA-N
MW320.47 g/mol
LogP4.51
Rot. Bonds6

About (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one

(1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one (PubChem CID 16742816) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one
PubChem CID16742816
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one
SMILESCOCOC(C)(C)C/C=C\[C@H]1C[C@@]12CC[C@H]1C(=O)CCC[C@@]12C
InChIInChI=1S/C20H32O3/c1-18(2,23-14-22-4)10-5-7-15-13-20(15)12-9-16-17(21)8-6-11-19(16,20)3/h5,7,15-16H,6,8-14H2,1-4H3/b7-5-/t15-,16-,19-,20-/m0/s1
InChIKeyCQSIKUYTKYLSIH-DTIHDNMJSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one?
The IUPAC name of (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one (CID 16742816) is (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one.
What is the SMILES notation for (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one?
The canonical SMILES for (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one is COCOC(C)(C)C/C=C\[C@H]1C[C@@]12CC[C@H]1C(=O)CCC[C@@]12C.
What is the InChIKey of (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one?
The InChIKey is CQSIKUYTKYLSIH-DTIHDNMJSA-N. The full InChI is InChI=1S/C20H32O3/c1-18(2,23-14-22-4)10-5-7-15-13-20(15)12-9-16-17(21)8-6-11-19(16,20)3/h5,7,15-16H,6,8-14H2,1-4H3/b7-5-/t15-,16-,19-,20-/m0/s1.
What are the key properties of (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one?
(1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one has a molecular weight of 320.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'R,3aR,7aS)-2'-[(Z)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[2,3,3a,5,6,7-hexahydroindene-1,1'-cyclopropane]-4-one is sourced from PubChem (CID 16742816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).