5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

C30H49NO7 — CID 54706343

IUPAC5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
SMILESCCC(C)CC(C)/C=C(\C)C1OC(c2c(O)c(C3(O)CCC(OC)(OC)CC3O)cn(C)c2=O)CCC1C
InChIInChI=1S/C30H49NO7/c1-9-18(2)14-19(3)15-21(5)27-20(4)10-11-23(38-27)25-26(33)22(17-31(6)28(25)34)30(35)13-12-29(36-7,37-8)16-24(30)32/h15,17-20,23-24,27,32-33,35H,9-14,16H2,1-8H3/b21-15+
InChIKeyOKLOELQSMKXXGE-RCCKNPSSSA-N
MW535.72 g/mol
LogP4.69
Rot. Bonds9

About 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one (PubChem CID 54706343) has the molecular formula C30H49NO7 and a molecular weight of 535.72 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
PubChem CID54706343
Molecular FormulaC30H49NO7
Molecular Weight535.72 g/mol
Exact Mass535.35
IUPAC Name5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
SMILESCCC(C)CC(C)/C=C(\C)C1OC(c2c(O)c(C3(O)CCC(OC)(OC)CC3O)cn(C)c2=O)CCC1C
InChIInChI=1S/C30H49NO7/c1-9-18(2)14-19(3)15-21(5)27-20(4)10-11-23(38-27)25-26(33)22(17-31(6)28(25)34)30(35)13-12-29(36-7,37-8)16-24(30)32/h15,17-20,23-24,27,32-33,35H,9-14,16H2,1-8H3/b21-15+
InChIKeyOKLOELQSMKXXGE-RCCKNPSSSA-N
XLogP4.69
TPSA110.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
CID 163010329
5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
CID 163185101
5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one
CID 6475422
3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one
CID 54691486
5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
CID 54707557
2-hydroxy-2,4-dimethyl-5-(4,6,8-trimethyldec-2-en-2-yl)furan-3-one
CID 74051516
4-hydroxy-3,5-dimethyl-6-[(E,4R,6R,8R)-4,6,8-trimethyldec-2-en-2-yl]pyran-2-one
CID 90662535
2-ethyl-2-hydroxy-5-(4,6,8-trimethyldec-2-en-2-yl)furan-3-one
CID 163155721
methyl (E,2R,4S)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate
CID 163032394
[(E,2S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 134863672
6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane
CID 142351134
[(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22186059

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
The IUPAC name of 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one (CID 54706343) is 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
The canonical SMILES for 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one is CCC(C)CC(C)/C=C(\C)C1OC(c2c(O)c(C3(O)CCC(OC)(OC)CC3O)cn(C)c2=O)CCC1C.
What is the InChIKey of 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
The InChIKey is OKLOELQSMKXXGE-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H49NO7/c1-9-18(2)14-19(3)15-21(5)27-20(4)10-11-23(38-27)25-26(33)22(17-31(6)28(25)34)30(35)13-12-29(36-7,37-8)16-24(30)32/h15,17-20,23-24,27,32-33,35H,9-14,16H2,1-8H3/b21-15+.
What are the key properties of 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one has a molecular weight of 535.72 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-4,4-dimethoxycyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one is sourced from PubChem (CID 54706343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).