12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C29H46O5 — CID 90805115

IUPAC12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC1OC(=O)OC(CCC(C)C=CC=C(C)C2OC(=O)CCCCC(C)CC=CC2C)C1C
InChIInChI=1S/C29H46O5/c1-7-25-24(6)26(33-29(31)32-25)19-18-21(3)14-11-16-23(5)28-22(4)15-10-13-20(2)12-8-9-17-27(30)34-28/h10-11,14-16,20-22,24-26,28H,7-9,12-13,17-19H2,1-6H3
InChIKeySVIDRAPDMOVRMF-UHFFFAOYSA-N
MW474.68 g/mol
LogP7.56
Rot. Bonds7

About 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 90805115) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID90805115
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC1OC(=O)OC(CCC(C)C=CC=C(C)C2OC(=O)CCCCC(C)CC=CC2C)C1C
InChIInChI=1S/C29H46O5/c1-7-25-24(6)26(33-29(31)32-25)19-18-21(3)14-11-16-23(5)28-22(4)15-10-13-20(2)12-8-9-17-27(30)34-28/h10-11,14-16,20-22,24-26,28H,7-9,12-13,17-19H2,1-6H3
InChIKeySVIDRAPDMOVRMF-UHFFFAOYSA-N
XLogP7.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 90805115) is 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CCC1OC(=O)OC(CCC(C)C=CC=C(C)C2OC(=O)CCCCC(C)CC=CC2C)C1C.
What is the InChIKey of 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is SVIDRAPDMOVRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O5/c1-7-25-24(6)26(33-29(31)32-25)19-18-21(3)14-11-16-23(5)28-22(4)15-10-13-20(2)12-8-9-17-27(30)34-28/h10-11,14-16,20-22,24-26,28H,7-9,12-13,17-19H2,1-6H3.
What are the key properties of 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 474.68 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 90805115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).