[2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C31H42O6 — CID 23374455

IUPAC[2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC1=CCC=C(OC)C1(OC)C(=O)COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C31H42O6/c1-22(17-18-25-24(3)14-11-19-30(25,4)5)12-9-13-23(2)20-29(33)37-21-26(32)31(36-8)27(34-6)15-10-16-28(31)35-7/h9,12-13,15-18,20H,10-11,14,19,21H2,1-8H3/b13-9+,18-17+,22-12+,23-20+
InChIKeyXBMKGODDKIWVED-JFFGIHJASA-N
MW510.67 g/mol
LogP6.48
Rot. Bonds11

About [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 23374455) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID23374455
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name[2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC1=CCC=C(OC)C1(OC)C(=O)COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C31H42O6/c1-22(17-18-25-24(3)14-11-19-30(25,4)5)12-9-13-23(2)20-29(33)37-21-26(32)31(36-8)27(34-6)15-10-16-28(31)35-7/h9,12-13,15-18,20H,10-11,14,19,21H2,1-8H3/b13-9+,18-17+,22-12+,23-20+
InChIKeyXBMKGODDKIWVED-JFFGIHJASA-N
XLogP6.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 23374455) is [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is COC1=CCC=C(OC)C1(OC)C(=O)COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is XBMKGODDKIWVED-JFFGIHJASA-N. The full InChI is InChI=1S/C31H42O6/c1-22(17-18-25-24(3)14-11-19-30(25,4)5)12-9-13-23(2)20-29(33)37-21-26(32)31(36-8)27(34-6)15-10-16-28(31)35-7/h9,12-13,15-18,20H,10-11,14,19,21H2,1-8H3/b13-9+,18-17+,22-12+,23-20+.
What are the key properties of [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
[2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 510.67 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,6-trimethoxycyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 23374455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).