(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one

C20H28O3 — CID 102312007

IUPAC(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one
SMILESCC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)C3=CCCCC3=CC[C@]12C
InChIInChI=1S/C20H28O3/c1-13(2)16-12-20(22-10-11-23-20)18-17(21)15-7-5-4-6-14(15)8-9-19(16,18)3/h7-8,13,16,18H,4-6,9-12H2,1-3H3/t16-,18-,19-/m1/s1
InChIKeyLLBDCIWBAHXQDI-BHIYHBOVSA-N
MW316.44 g/mol
LogP4.04
Rot. Bonds1

About (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one

(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one (PubChem CID 102312007) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one.

Molecular Properties

Compound Name(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one
PubChem CID102312007
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one
SMILESCC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)C3=CCCCC3=CC[C@]12C
InChIInChI=1S/C20H28O3/c1-13(2)16-12-20(22-10-11-23-20)18-17(21)15-7-5-4-6-14(15)8-9-19(16,18)3/h7-8,13,16,18H,4-6,9-12H2,1-3H3/t16-,18-,19-/m1/s1
InChIKeyLLBDCIWBAHXQDI-BHIYHBOVSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one?
The IUPAC name of (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one (CID 102312007) is (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one.
What is the SMILES notation for (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one?
The canonical SMILES for (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one is CC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)C3=CCCCC3=CC[C@]12C.
What is the InChIKey of (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one?
The InChIKey is LLBDCIWBAHXQDI-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(2)16-12-20(22-10-11-23-20)18-17(21)15-7-5-4-6-14(15)8-9-19(16,18)3/h7-8,13,16,18H,4-6,9-12H2,1-3H3/t16-,18-,19-/m1/s1.
What are the key properties of (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one?
(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one has a molecular weight of 316.44 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one is sourced from PubChem (CID 102312007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).