(1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one

C20H30O2 — CID 162943784

IUPAC(1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
SMILESCC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15,17H,6-7,9-12H2,1-5H3/t15-,17+,19-,20+/m1/s1
InChIKeyDAAUGGLPOJTNDZ-VUBSUSDNSA-N
MW302.46 g/mol
LogP4.99
Rot. Bonds

About (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one

(1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one (PubChem CID 162943784) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one.

Molecular Properties

Compound Name(1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
PubChem CID162943784
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
SMILESCC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15,17H,6-7,9-12H2,1-5H3/t15-,17+,19-,20+/m1/s1
InChIKeyDAAUGGLPOJTNDZ-VUBSUSDNSA-N
XLogP4.99
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one with MolForge

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Related Compounds

(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one
CID 23054112
(5Z,9Z)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 6518491
(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one
CID 118711024
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 177410103
10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 75033991
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The IUPAC name of (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one (CID 162943784) is (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one.
What is the SMILES notation for (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The canonical SMILES for (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one is CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The InChIKey is DAAUGGLPOJTNDZ-VUBSUSDNSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15,17H,6-7,9-12H2,1-5H3/t15-,17+,19-,20+/m1/s1.
What are the key properties of (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
(1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one has a molecular weight of 302.46 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one is sourced from PubChem (CID 162943784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).