(3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one

C19H24O4 — CID 58952680

IUPAC(3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one
SMILESC[C@]12CC=C3C4=C(CO[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C19H24O4/c1-18-6-4-14-13-5-7-19(22-8-9-23-19)10-12(13)11-21-17(14)15(18)2-3-16(18)20/h4,15,17H,2-3,5-11H2,1H3/t15-,17+,18-/m0/s1
InChIKeyNVNZQFCQNWTMRF-JQHSSLGASA-N
MW316.40 g/mol
LogP2.92
Rot. Bonds

About (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one

(3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one (PubChem CID 58952680) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one.

Molecular Properties

Compound Name(3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one
PubChem CID58952680
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one
SMILESC[C@]12CC=C3C4=C(CO[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C19H24O4/c1-18-6-4-14-13-5-7-19(22-8-9-23-19)10-12(13)11-21-17(14)15(18)2-3-16(18)20/h4,15,17H,2-3,5-11H2,1H3/t15-,17+,18-/m0/s1
InChIKeyNVNZQFCQNWTMRF-JQHSSLGASA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one?
The IUPAC name of (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one (CID 58952680) is (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one.
What is the SMILES notation for (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one?
The canonical SMILES for (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one is C[C@]12CC=C3C4=C(CO[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1.
What is the InChIKey of (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one?
The InChIKey is NVNZQFCQNWTMRF-JQHSSLGASA-N. The full InChI is InChI=1S/C19H24O4/c1-18-6-4-14-13-5-7-19(22-8-9-23-19)10-12(13)11-21-17(14)15(18)2-3-16(18)20/h4,15,17H,2-3,5-11H2,1H3/t15-,17+,18-/m0/s1.
What are the key properties of (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one?
(3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one has a molecular weight of 316.40 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,3'bS,11'aS)-11'a-methylspiro[1,3-dioxolane-2,7'-3,3a,3b,5,6,8,9,11-octahydro-2H-indeno[4,5-c]isochromene]-1'-one is sourced from PubChem (CID 58952680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).