(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one

C20H30O2 — CID 23054112

IUPAC(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one
SMILESCC1=CCCC2(C)O[C@H]2C[C@]2(C)CC(=O)C(=C(C)C)C2CC1
InChIInChI=1S/C20H30O2/c1-13(2)18-15-9-8-14(3)7-6-10-20(5)17(22-20)12-19(15,4)11-16(18)21/h7,15,17H,6,8-12H2,1-5H3/t15?,17-,19-,20?/m0/s1
InChIKeyWIQJIYQQVYRKPQ-QVWCLXPZSA-N
MW302.46 g/mol
LogP4.99
Rot. Bonds

About (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one

(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one (PubChem CID 23054112) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one.

Molecular Properties

Compound Name(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one
PubChem CID23054112
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one
SMILESCC1=CCCC2(C)O[C@H]2C[C@]2(C)CC(=O)C(=C(C)C)C2CC1
InChIInChI=1S/C20H30O2/c1-13(2)18-15-9-8-14(3)7-6-10-20(5)17(22-20)12-19(15,4)11-16(18)21/h7,15,17H,6,8-12H2,1-5H3/t15?,17-,19-,20?/m0/s1
InChIKeyWIQJIYQQVYRKPQ-QVWCLXPZSA-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'}

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Related Compounds

(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
(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
(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
[(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
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1S,3S,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 23247436
(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
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 22525145
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one?
The IUPAC name of (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one (CID 23054112) is (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one.
What is the SMILES notation for (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one?
The canonical SMILES for (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one is CC1=CCCC2(C)O[C@H]2C[C@]2(C)CC(=O)C(=C(C)C)C2CC1.
What is the InChIKey of (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one?
The InChIKey is WIQJIYQQVYRKPQ-QVWCLXPZSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)18-15-9-8-14(3)7-6-10-20(5)17(22-20)12-19(15,4)11-16(18)21/h7,15,17H,6,8-12H2,1-5H3/t15?,17-,19-,20?/m0/s1.
What are the key properties of (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one?
(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-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 (1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one is sourced from PubChem (CID 23054112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).