(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one

C21H32O3 — CID 134900455

IUPAC(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
SMILESC[C@]12C=C[C@]3(C)CC(=O)C[C@](C)(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C21H32O3/c1-18-7-9-20(3)14-16(22)13-19(2,21(20,15-18)10-8-18)6-4-5-17-23-11-12-24-17/h7,9,17H,4-6,8,10-15H2,1-3H3/t18-,19-,20+,21+/m0/s1
InChIKeyQSWUNSCTSUCDGT-UWHLTILDSA-N
MW332.48 g/mol
LogP4.65
Rot. Bonds4

About (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one

(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one (PubChem CID 134900455) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one.

Molecular Properties

Compound Name(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
PubChem CID134900455
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
SMILESC[C@]12C=C[C@]3(C)CC(=O)C[C@](C)(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C21H32O3/c1-18-7-9-20(3)14-16(22)13-19(2,21(20,15-18)10-8-18)6-4-5-17-23-11-12-24-17/h7,9,17H,4-6,8,10-15H2,1-3H3/t18-,19-,20+,21+/m0/s1
InChIKeyQSWUNSCTSUCDGT-UWHLTILDSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one with MolForge

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Related Compounds

(1R,4aS,8aS)-1-((1,3-dioxolan-2-yl)methyl)-5,5,8a-trimethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one
CID 127054619
(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
CID 135045465
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 10322516
(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 10895998
(5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 13825200
(10R,13S,17S)-4,4,10,13-tetramethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59976922
(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70071642
(2R,8S,9S,10R,13S,14S,17S)-2,4,4,10,13-pentamethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70520296
(3S,8S,9S,13S,14S,17R)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 70958620
(3S,8S,9S,10R,13S,14S)-17-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 70958698
(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 (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
The IUPAC name of (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one (CID 134900455) is (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one.
What is the SMILES notation for (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
The canonical SMILES for (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one is C[C@]12C=C[C@]3(C)CC(=O)C[C@](C)(CCCC4OCCO4)[C@@]3(CC1)C2.
What is the InChIKey of (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
The InChIKey is QSWUNSCTSUCDGT-UWHLTILDSA-N. The full InChI is InChI=1S/C21H32O3/c1-18-7-9-20(3)14-16(22)13-19(2,21(20,15-18)10-8-18)6-4-5-17-23-11-12-24-17/h7,9,17H,4-6,8,10-15H2,1-3H3/t18-,19-,20+,21+/m0/s1.
What are the key properties of (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one has a molecular weight of 332.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one is sourced from PubChem (CID 134900455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).