(1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene

C20H32O — CID 163111324

IUPAC(1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene
SMILESC=C(C)[C@@H]1CC[C@]2(C)/C=C/[C@H](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/h8,11,15-18H,1,6-7,9-10,12-13H2,2-5H3/b11-8+/t15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyMTLRNGHCXWMGRJ-SUOWCXLKSA-N
MW288.48 g/mol
LogP5.52
Rot. Bonds1

About (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene

(1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene (PubChem CID 163111324) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene.

Molecular Properties

Compound Name(1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene
PubChem CID163111324
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene
SMILESC=C(C)[C@@H]1CC[C@]2(C)/C=C/[C@H](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/h8,11,15-18H,1,6-7,9-10,12-13H2,2-5H3/b11-8+/t15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyMTLRNGHCXWMGRJ-SUOWCXLKSA-N
XLogP5.52
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.52
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'}

Analyze (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene with MolForge

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Launch Full Analysis

Related Compounds

Epoxycembrene A
CID 10859180
(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
(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,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
2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane
CID 44368022
Clavufuranolide B
CID 171119628
2,5-Dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
CID 73319130
2-(1,5,9-Trimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-13-yl)propan-2-ol
CID 74960055
(1S,2S,4S,6S,9R,10E,12R,15R)-15-(2-hydroxypropan-2-yl)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadec-10-en-2-ol
CID 162887027
(1S,4S,6S,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 162887588
(1S,3R,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 162927652

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene?
The IUPAC name of (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene (CID 163111324) is (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene.
What is the SMILES notation for (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene?
The canonical SMILES for (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene is C=C(C)[C@@H]1CC[C@]2(C)/C=C/[C@H](C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene?
The InChIKey is MTLRNGHCXWMGRJ-SUOWCXLKSA-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/h8,11,15-18H,1,6-7,9-10,12-13H2,2-5H3/b11-8+/t15-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene?
(1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene has a molecular weight of 288.48 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,9R,10E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-10-ene is sourced from PubChem (CID 163111324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).