(1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one

C20H28O4 — CID 10246193

IUPAC(1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=C[C@@H](O)CCC34OCCO4)[C@H]12
InChIInChI=1S/C20H28O4/c1-12(2)14-5-6-19(3)17(22)11-16-15(18(14)19)10-13(21)4-7-20(16)23-8-9-24-20/h10-14,18,21H,4-9H2,1-3H3/t13-,14+,18-,19+/m0/s1
InChIKeyDXFUKIBDYBHFQL-QABNGEJJSA-N
MW332.44 g/mol
LogP3.01
Rot. Bonds1

About (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one

(1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one (PubChem CID 10246193) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one.

Molecular Properties

Compound Name(1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
PubChem CID10246193
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=C[C@@H](O)CCC34OCCO4)[C@H]12
InChIInChI=1S/C20H28O4/c1-12(2)14-5-6-19(3)17(22)11-16-15(18(14)19)10-13(21)4-7-20(16)23-8-9-24-20/h10-14,18,21H,4-9H2,1-3H3/t13-,14+,18-,19+/m0/s1
InChIKeyDXFUKIBDYBHFQL-QABNGEJJSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The IUPAC name of (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one (CID 10246193) is (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one.
What is the SMILES notation for (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The canonical SMILES for (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one is CC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=C[C@@H](O)CCC34OCCO4)[C@H]12.
What is the InChIKey of (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The InChIKey is DXFUKIBDYBHFQL-QABNGEJJSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)14-5-6-19(3)17(22)11-16-15(18(14)19)10-13(21)4-7-20(16)23-8-9-24-20/h10-14,18,21H,4-9H2,1-3H3/t13-,14+,18-,19+/m0/s1.
What are the key properties of (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
(1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one has a molecular weight of 332.44 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one is sourced from PubChem (CID 10246193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).