[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate

C28H40O3S2 — CID 91393011

IUPAC[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate
SMILESCC(C=CC=C(C)C=CC1=C(C)C(OC(=O)CCCCC2CCSS2)CCC1(C)C)=CC=O
InChIInChI=1S/C28H40O3S2/c1-21(9-8-10-22(2)16-19-29)13-14-25-23(3)26(15-18-28(25,4)5)31-27(30)12-7-6-11-24-17-20-32-33-24/h8-10,13-14,16,19,24,26H,6-7,11-12,15,17-18,20H2,1-5H3
InChIKeySEJCKAPVVGUQFE-UHFFFAOYSA-N
MW488.76 g/mol
LogP7.95
Rot. Bonds11

About [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate

[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate (PubChem CID 91393011) has the molecular formula C28H40O3S2 and a molecular weight of 488.76 g/mol. Its IUPAC name is [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate
PubChem CID91393011
Molecular FormulaC28H40O3S2
Molecular Weight488.76 g/mol
Exact Mass488.24
IUPAC Name[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate
SMILESCC(C=CC=C(C)C=CC1=C(C)C(OC(=O)CCCCC2CCSS2)CCC1(C)C)=CC=O
InChIInChI=1S/C28H40O3S2/c1-21(9-8-10-22(2)16-19-29)13-14-25-23(3)26(15-18-28(25,4)5)31-27(30)12-7-6-11-24-17-20-32-33-24/h8-10,13-14,16,19,24,26H,6-7,11-12,15,17-18,20H2,1-5H3
InChIKeySEJCKAPVVGUQFE-UHFFFAOYSA-N
XLogP7.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
CID 88560845
[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate
CID 88865683
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate
CID 59392553
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 59392563
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
CID 57326421
[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100927960

Frequently Asked Questions

What is the IUPAC name of [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate (CID 91393011) is [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate is CC(C=CC=C(C)C=CC1=C(C)C(OC(=O)CCCCC2CCSS2)CCC1(C)C)=CC=O.
What is the InChIKey of [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate?
The InChIKey is SEJCKAPVVGUQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3S2/c1-21(9-8-10-22(2)16-19-29)13-14-25-23(3)26(15-18-28(25,4)5)31-27(30)12-7-6-11-24-17-20-32-33-24/h8-10,13-14,16,19,24,26H,6-7,11-12,15,17-18,20H2,1-5H3.
What are the key properties of [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate?
[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate has a molecular weight of 488.76 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 91393011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).