(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one

C19H24O3 — CID 118291376

IUPAC(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CCCC(=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C19H24O3/c1-14-16-8-5-9-17(20)18(16,15-6-3-2-4-7-15)10-11-19(14)21-12-13-22-19/h2-4,6-7,14,16H,5,8-13H2,1H3/t14-,16-,18+/m0/s1
InChIKeySGHUDUXFGYATNR-QILLFSRXSA-N
MW300.40 g/mol
LogP3.47
Rot. Bonds1

About (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one

(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (PubChem CID 118291376) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
PubChem CID118291376
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CCCC(=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C19H24O3/c1-14-16-8-5-9-17(20)18(16,15-6-3-2-4-7-15)10-11-19(14)21-12-13-22-19/h2-4,6-7,14,16H,5,8-13H2,1H3/t14-,16-,18+/m0/s1
InChIKeySGHUDUXFGYATNR-QILLFSRXSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The IUPAC name of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (CID 118291376) is (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is C[C@H]1[C@@H]2CCCC(=O)[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The InChIKey is SGHUDUXFGYATNR-QILLFSRXSA-N. The full InChI is InChI=1S/C19H24O3/c1-14-16-8-5-9-17(20)18(16,15-6-3-2-4-7-15)10-11-19(14)21-12-13-22-19/h2-4,6-7,14,16H,5,8-13H2,1H3/t14-,16-,18+/m0/s1.
What are the key properties of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one has a molecular weight of 300.40 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 118291376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).