(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one

C16H24O3 — CID 10400596

IUPAC(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
SMILESC[C@]12CCCC(CO)C1C[C@H]1[C@@H](C2)OC(=O)C12CC2
InChIInChI=1S/C16H24O3/c1-15-4-2-3-10(9-17)11(15)7-12-13(8-15)19-14(18)16(12)5-6-16/h10-13,17H,2-9H2,1H3/t10?,11?,12-,13+,15+/m0/s1
InChIKeyLPYKGESYHGEELR-BETDDWGKSA-N
MW264.36 g/mol
LogP2.52
Rot. Bonds1

About (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one

(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one (PubChem CID 10400596) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
PubChem CID10400596
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
SMILESC[C@]12CCCC(CO)C1C[C@H]1[C@@H](C2)OC(=O)C12CC2
InChIInChI=1S/C16H24O3/c1-15-4-2-3-10(9-17)11(15)7-12-13(8-15)19-14(18)16(12)5-6-16/h10-13,17H,2-9H2,1H3/t10?,11?,12-,13+,15+/m0/s1
InChIKeyLPYKGESYHGEELR-BETDDWGKSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one?
The IUPAC name of (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one (CID 10400596) is (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one is C[C@]12CCCC(CO)C1C[C@H]1[C@@H](C2)OC(=O)C12CC2.
What is the InChIKey of (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one?
The InChIKey is LPYKGESYHGEELR-BETDDWGKSA-N. The full InChI is InChI=1S/C16H24O3/c1-15-4-2-3-10(9-17)11(15)7-12-13(8-15)19-14(18)16(12)5-6-16/h10-13,17H,2-9H2,1H3/t10?,11?,12-,13+,15+/m0/s1.
What are the key properties of (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one?
(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one has a molecular weight of 264.36 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 10400596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).