(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one

C21H32O3 — CID 53348457

IUPAC(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one
SMILESCC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)C3=CCCC[C@@]3(C)CC[C@]12C
InChIInChI=1S/C21H32O3/c1-14(2)16-13-21(23-11-12-24-21)18-17(22)15-7-5-6-8-19(15,3)9-10-20(16,18)4/h7,14,16,18H,5-6,8-13H2,1-4H3/t16-,18-,19+,20-/m1/s1
InChIKeyYNKPWOCSKRCFGG-RSPOEFSDSA-N
MW332.48 g/mol
LogP4.51
Rot. Bonds1

About (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one

(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one (PubChem CID 53348457) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one.

Molecular Properties

Compound Name(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one
PubChem CID53348457
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one
SMILESCC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)C3=CCCC[C@@]3(C)CC[C@]12C
InChIInChI=1S/C21H32O3/c1-14(2)16-13-21(23-11-12-24-21)18-17(22)15-7-5-6-8-19(15,3)9-10-20(16,18)4/h7,14,16,18H,5-6,8-13H2,1-4H3/t16-,18-,19+,20-/m1/s1
InChIKeyYNKPWOCSKRCFGG-RSPOEFSDSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one with MolForge

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Related Compounds

(3beta,3Abeta,7beta)-(+/-)-6,6-ethylenedioxy-3,8,8-trimethyl-2,3,3a,4,5,6,7,8-octahydro-3a,7-methanoazulen-2-one
CID 11277018
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
CID 11032749
(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 53348455
(1'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.1.01,5]undec-4-ene]-3'-one
CID 134831101
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 134840149
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
CID 134840802
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796
(1'S,2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.1.01,5]undec-4-ene]-3'-one
CID 11207737
(3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one
CID 68267879
(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 70957857
(2'R,9'R,12'E)-1',2',5'-trimethyl-14',14'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,6'-tricyclo[11.4.0.05,9]heptadec-12-ene]-15'-one
CID 88877148

Frequently Asked Questions

What is the IUPAC name of (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one?
The IUPAC name of (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one (CID 53348457) is (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one.
What is the SMILES notation for (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one?
The canonical SMILES for (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one is CC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)C3=CCCC[C@@]3(C)CC[C@]12C.
What is the InChIKey of (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one?
The InChIKey is YNKPWOCSKRCFGG-RSPOEFSDSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)16-13-21(23-11-12-24-21)18-17(22)15-7-5-6-8-19(15,3)9-10-20(16,18)4/h7,14,16,18H,5-6,8-13H2,1-4H3/t16-,18-,19+,20-/m1/s1.
What are the key properties of (3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one?
(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one has a molecular weight of 332.48 g/mol, XLogP of 4.51, 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,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one is sourced from PubChem (CID 53348457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).