[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate

C22H36O5 — CID 163115986

IUPAC[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C(C)C)CC[C@]2(C)O[C@H]2CC/C(CO)=C/CC[C@@]1(C)O
InChIInChI=1S/C22H36O5/c1-15(2)18-10-12-22(5)19(27-22)9-8-17(14-23)7-6-11-21(4,25)20(13-18)26-16(3)24/h7,13,15,19-20,23,25H,6,8-12,14H2,1-5H3/b17-7-,18-13+/t19-,20-,21+,22-/m0/s1
InChIKeyYVVLZZDZPSGNBK-FULDNZNKSA-N
MW380.53 g/mol
LogP3.68
Rot. Bonds3

About [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate

[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate (PubChem CID 163115986) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
PubChem CID163115986
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C(C)C)CC[C@]2(C)O[C@H]2CC/C(CO)=C/CC[C@@]1(C)O
InChIInChI=1S/C22H36O5/c1-15(2)18-10-12-22(5)19(27-22)9-8-17(14-23)7-6-11-21(4,25)20(13-18)26-16(3)24/h7,13,15,19-20,23,25H,6,8-12,14H2,1-5H3/b17-7-,18-13+/t19-,20-,21+,22-/m0/s1
InChIKeyYVVLZZDZPSGNBK-FULDNZNKSA-N
XLogP3.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate with MolForge

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Related Compounds

(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
CID 163039495
2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate
CID 162970612
[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
CID 163115417
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 101427087
dimethyl (1R,4Z,6E,10E,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 162939114
dimethyl (1R,4Z,6E,10Z,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 11749222
[(1S,4E,6S,7R,10E,14S)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
CID 6442232
(4E,8Z,10Z)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 20847666
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
CID 23266101
(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol
CID 56643507

Frequently Asked Questions

What is the IUPAC name of [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate?
The IUPAC name of [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate (CID 163115986) is [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate.
What is the SMILES notation for [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate?
The canonical SMILES for [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate is CC(=O)O[C@H]1/C=C(/C(C)C)CC[C@]2(C)O[C@H]2CC/C(CO)=C/CC[C@@]1(C)O.
What is the InChIKey of [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate?
The InChIKey is YVVLZZDZPSGNBK-FULDNZNKSA-N. The full InChI is InChI=1S/C22H36O5/c1-15(2)18-10-12-22(5)19(27-22)9-8-17(14-23)7-6-11-21(4,25)20(13-18)26-16(3)24/h7,13,15,19-20,23,25H,6,8-12,14H2,1-5H3/b17-7-,18-13+/t19-,20-,21+,22-/m0/s1.
What are the key properties of [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate?
[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate is sourced from PubChem (CID 163115986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).