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

C20H30O3 — CID 11045380

IUPAC(1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
SMILESC[C@]12C=C[C@@H]3CC(=O)C[C@](C)(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C20H30O3/c1-18-7-5-15-12-16(21)13-19(2,20(15,14-18)9-8-18)6-3-4-17-22-10-11-23-17/h5,7,15,17H,3-4,6,8-14H2,1-2H3/t15-,18+,19+,20+/m1/s1
InChIKeyHWOYWHQMLRWBBI-TTYHFUOFSA-N
MW318.46 g/mol
LogP4.26
Rot. Bonds4

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

(1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one (PubChem CID 11045380) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one.

Molecular Properties

Compound Name(1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
PubChem CID11045380
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
SMILESC[C@]12C=C[C@@H]3CC(=O)C[C@](C)(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C20H30O3/c1-18-7-5-15-12-16(21)13-19(2,20(15,14-18)9-8-18)6-3-4-17-22-10-11-23-17/h5,7,15,17H,3-4,6,8-14H2,1-2H3/t15-,18+,19+,20+/m1/s1
InChIKeyHWOYWHQMLRWBBI-TTYHFUOFSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
The IUPAC name of (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one (CID 11045380) is (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one.
What is the SMILES notation for (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
The canonical SMILES for (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one is C[C@]12C=C[C@@H]3CC(=O)C[C@](C)(CCCC4OCCO4)[C@@]3(CC1)C2.
What is the InChIKey of (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
The InChIKey is HWOYWHQMLRWBBI-TTYHFUOFSA-N. The full InChI is InChI=1S/C20H30O3/c1-18-7-5-15-12-16(21)13-19(2,20(15,14-18)9-8-18)6-3-4-17-22-10-11-23-17/h5,7,15,17H,3-4,6,8-14H2,1-2H3/t15-,18+,19+,20+/m1/s1.
What are the key properties of (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one?
(1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one has a molecular weight of 318.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,9-dimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one is sourced from PubChem (CID 11045380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).