[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate

C28H44O7 — CID 162882544

IUPAC[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(O)C(C)OC(OC2C=C(C)CCC=C(C)CCC2C(C)C)C1OC(C)=O
InChIInChI=1S/C28H44O7/c1-9-19(6)27(31)35-25-24(30)20(7)32-28(26(25)33-21(8)29)34-23-15-18(5)12-10-11-17(4)13-14-22(23)16(2)3/h9,11,15-16,20,22-26,28,30H,10,12-14H2,1-8H3
InChIKeyCCINNFNVGBXOKP-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.03
Rot. Bonds6

About [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate

[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate (PubChem CID 162882544) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate
PubChem CID162882544
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(O)C(C)OC(OC2C=C(C)CCC=C(C)CCC2C(C)C)C1OC(C)=O
InChIInChI=1S/C28H44O7/c1-9-19(6)27(31)35-25-24(30)20(7)32-28(26(25)33-21(8)29)34-23-15-18(5)12-10-11-17(4)13-14-22(23)16(2)3/h9,11,15-16,20,22-26,28,30H,10,12-14H2,1-8H3
InChIKeyCCINNFNVGBXOKP-UHFFFAOYSA-N
XLogP5.03
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
(2E,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-2,6,10-trien-1-ol
CID 13255921
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
CID 132552258
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
[(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 102028264
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163016561
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 91850286
(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
CID 162937994

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate (CID 162882544) is [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(O)C(C)OC(OC2C=C(C)CCC=C(C)CCC2C(C)C)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate?
The InChIKey is CCINNFNVGBXOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7/c1-9-19(6)27(31)35-25-24(30)20(7)32-28(26(25)33-21(8)29)34-23-15-18(5)12-10-11-17(4)13-14-22(23)16(2)3/h9,11,15-16,20,22-26,28,30H,10,12-14H2,1-8H3.
What are the key properties of [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate?
[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate has a molecular weight of 492.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162882544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).