methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate

C23H36O7 — CID 73072273

IUPACmethyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
SMILESCOC(=O)C1C(C(=CC=CC(C)(C)O)COC(C)=O)CCC2(C)CC1(O)CCC2O
InChIInChI=1S/C23H36O7/c1-15(24)30-13-16(7-6-10-21(2,3)27)17-8-11-22(4)14-23(28,12-9-18(22)25)19(17)20(26)29-5/h6-7,10,17-19,25,27-28H,8-9,11-14H2,1-5H3
InChIKeyAZMYPPRBOSDBMG-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.28
Rot. Bonds6

About methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate

methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate (PubChem CID 73072273) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
PubChem CID73072273
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Namemethyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
SMILESCOC(=O)C1C(C(=CC=CC(C)(C)O)COC(C)=O)CCC2(C)CC1(O)CCC2O
InChIInChI=1S/C23H36O7/c1-15(24)30-13-16(7-6-10-21(2,3)27)17-8-11-22(4)14-23(28,12-9-18(22)25)19(17)20(26)29-5/h6-7,10,17-19,25,27-28H,8-9,11-14H2,1-5H3
InChIKeyAZMYPPRBOSDBMG-UHFFFAOYSA-N
XLogP2.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate?
The IUPAC name of methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate (CID 73072273) is methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate.
What is the SMILES notation for methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate?
The canonical SMILES for methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate is COC(=O)C1C(C(=CC=CC(C)(C)O)COC(C)=O)CCC2(C)CC1(O)CCC2O.
What is the InChIKey of methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate?
The InChIKey is AZMYPPRBOSDBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-15(24)30-13-16(7-6-10-21(2,3)27)17-8-11-22(4)14-23(28,12-9-18(22)25)19(17)20(26)29-5/h6-7,10,17-19,25,27-28H,8-9,11-14H2,1-5H3.
What are the key properties of methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate?
methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate is sourced from PubChem (CID 73072273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).