(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one

C21H30O3 — CID 135068532

IUPAC(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
SMILESC[C@@H]1C[C@@H]2[C@H]([C@@H]3CC=C[C@@H]4C[C@H](C5OCCO5)C[C@@]14C3=O)C2(C)C
InChIInChI=1S/C21H30O3/c1-12-9-16-17(20(16,2)3)15-6-4-5-14-10-13(19-23-7-8-24-19)11-21(12,14)18(15)22/h4-5,12-17,19H,6-11H2,1-3H3/t12-,13+,14-,15+,16-,17+,21-/m1/s1
InChIKeyHVVRZYNXLQBXMZ-PEAOIORMSA-N
MW330.47 g/mol
LogP3.83
Rot. Bonds1

About (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one

(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one (PubChem CID 135068532) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one.

Molecular Properties

Compound Name(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
PubChem CID135068532
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
SMILESC[C@@H]1C[C@@H]2[C@H]([C@@H]3CC=C[C@@H]4C[C@H](C5OCCO5)C[C@@]14C3=O)C2(C)C
InChIInChI=1S/C21H30O3/c1-12-9-16-17(20(16,2)3)15-6-4-5-14-10-13(19-23-7-8-24-19)11-21(12,14)18(15)22/h4-5,12-17,19H,6-11H2,1-3H3/t12-,13+,14-,15+,16-,17+,21-/m1/s1
InChIKeyHVVRZYNXLQBXMZ-PEAOIORMSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one with MolForge

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Related Compounds

(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
CID 11187471
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
1-[(5'S,7'S)-18'-butyl-7'-ethenyl-5',13'-dimethylspiro[1,3-dioxolane-2,15'-tetracyclo[11.4.1.02,10.05,9]octadec-2-ene]-6'-yl]ethanone
CID 132261575
(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
(1S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
CID 11267133
(1S,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
CID 11472990
(1R,3S,5S,9R,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
CID 101120577
(3R,3aS,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 177394699

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
The IUPAC name of (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one (CID 135068532) is (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one.
What is the SMILES notation for (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
The canonical SMILES for (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one is C[C@@H]1C[C@@H]2[C@H]([C@@H]3CC=C[C@@H]4C[C@H](C5OCCO5)C[C@@]14C3=O)C2(C)C.
What is the InChIKey of (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
The InChIKey is HVVRZYNXLQBXMZ-PEAOIORMSA-N. The full InChI is InChI=1S/C21H30O3/c1-12-9-16-17(20(16,2)3)15-6-4-5-14-10-13(19-23-7-8-24-19)11-21(12,14)18(15)22/h4-5,12-17,19H,6-11H2,1-3H3/t12-,13+,14-,15+,16-,17+,21-/m1/s1.
What are the key properties of (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one?
(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one has a molecular weight of 330.47 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one is sourced from PubChem (CID 135068532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).