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

C20H32O — CID 162985069

IUPAC(1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
SMILESCC(C)=C1CC[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-14(2)16-9-12-19(4)11-8-15(3)6-7-18-20(5,21-18)13-10-17(16)19/h8,17-18H,6-7,9-13H2,1-5H3/b15-8+/t17-,18-,19-,20-/m0/s1
InChIKeyUMVGNJODTPJDBL-FKEKIDOCSA-N
MW288.47 g/mol
LogP5.81
Rot. Bonds

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

(1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene (PubChem CID 162985069) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene.

Molecular Properties

Compound Name(1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
PubChem CID162985069
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
SMILESCC(C)=C1CC[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-14(2)16-9-12-19(4)11-8-15(3)6-7-18-20(5,21-18)13-10-17(16)19/h8,17-18H,6-7,9-13H2,1-5H3/b15-8+/t17-,18-,19-,20-/m0/s1
InChIKeyUMVGNJODTPJDBL-FKEKIDOCSA-N
XLogP5.81
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622602
Epoxycembrene A
CID 10859180
(1S,4E,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
CID 11173749
(1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene
CID 51040057
Sarcophytolide
CID 163108996
(1S,4R,6R,9E,12R,14R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622855
(1R,3S,5S,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 53320097
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
CID 101316745
(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,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
Clavufuranolide B
CID 171119628

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene?
The IUPAC name of (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene (CID 162985069) is (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene.
What is the SMILES notation for (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene?
The canonical SMILES for (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene is CC(C)=C1CC[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene?
The InChIKey is UMVGNJODTPJDBL-FKEKIDOCSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)16-9-12-19(4)11-8-15(3)6-7-18-20(5,21-18)13-10-17(16)19/h8,17-18H,6-7,9-13H2,1-5H3/b15-8+/t17-,18-,19-,20-/m0/s1.
What are the key properties of (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene?
(1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene has a molecular weight of 288.47 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene is sourced from PubChem (CID 162985069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).