(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

C21H30O3 — CID 11472990

IUPAC(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
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-IAYPEKGSSA-N
MW330.47 g/mol
LogP3.83
Rot. Bonds1

About (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

(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 (PubChem CID 11472990) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11472990
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(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
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-IAYPEKGSSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is HVVRZYNXLQBXMZ-IAYPEKGSSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 11472990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).