methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate

C23H36O7 — CID 163193644

IUPACmethyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@H](/C(=C\C[C@H](O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H36O7/c1-14-7-10-19-23(5,30-19)12-11-17(20(14)21(26)28-6)16(13-29-15(2)24)8-9-18(25)22(3,4)27/h8,17-20,25,27H,1,7,9-13H2,2-6H3/b16-8-/t17-,18+,19-,20+,23+/m1/s1
InChIKeyURLHJBAPTRSOSU-PETVPSJCSA-N
MW424.53 g/mol
LogP2.69
Rot. Bonds7

About methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate

methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate (PubChem CID 163193644) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
PubChem CID163193644
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Namemethyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@H](/C(=C\C[C@H](O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H36O7/c1-14-7-10-19-23(5,30-19)12-11-17(20(14)21(26)28-6)16(13-29-15(2)24)8-9-18(25)22(3,4)27/h8,17-20,25,27H,1,7,9-13H2,2-6H3/b16-8-/t17-,18+,19-,20+,23+/m1/s1
InChIKeyURLHJBAPTRSOSU-PETVPSJCSA-N
XLogP2.69
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate
CID 74051503
[(5S)-5-acetyloxy-2-(acetyloxymethyl)-5-[(1S,4S,6R,10R,11R)-11-acetyloxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-2-enyl] acetate
CID 163109164
(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane
CID 90345902
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590
trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate
CID 12966871
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate
CID 101412143
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone
CID 158921090
1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
CID 162931128
5-(2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl)-2-methylpent-3-en-2-ol
CID 73319127
3-O-methyl 4-O-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59751179

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate (CID 163193644) is methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate is C=C1CC[C@H]2O[C@@]2(C)CC[C@H](/C(=C\C[C@H](O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
The InChIKey is URLHJBAPTRSOSU-PETVPSJCSA-N. The full InChI is InChI=1S/C23H36O7/c1-14-7-10-19-23(5,30-19)12-11-17(20(14)21(26)28-6)16(13-29-15(2)24)8-9-18(25)22(3,4)27/h8,17-20,25,27H,1,7,9-13H2,2-6H3/b16-8-/t17-,18+,19-,20+,23+/m1/s1.
What are the key properties of methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate is sourced from PubChem (CID 163193644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).