(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate

C22H34O5 — CID 14061136

IUPAC(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
SMILESC=C1CC2OC(C3C(C(C)C)CC=C(C)C23)C(C)(O)C(OC(C)=O)CC1O
InChIInChI=1S/C22H34O5/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(24)10-18(26-14(5)23)22(6,25)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3
InChIKeyZDDYROFVYQUUSR-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.00
Rot. Bonds2

About (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate

(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate (PubChem CID 14061136) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate.

Molecular Properties

Compound Name(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
PubChem CID14061136
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
SMILESC=C1CC2OC(C3C(C(C)C)CC=C(C)C23)C(C)(O)C(OC(C)=O)CC1O
InChIInChI=1S/C22H34O5/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(24)10-18(26-14(5)23)22(6,25)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3
InChIKeyZDDYROFVYQUUSR-UHFFFAOYSA-N
XLogP3.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate
CID 163045521
[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate
CID 163148488
[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate
CID 162863845
[(1R,2R,6R,7R,8R,9R,10S,12Z)-9-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102259893
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 162861523
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 101345065
[(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-acetyloxypropan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] butanoate
CID 71574093
[(1R,2R,5R,6R,7S,8R,9R,10S)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 163023898
[(1R,2R,5R,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 102458559
[5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 78077303
[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957

Frequently Asked Questions

What is the IUPAC name of (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate?
The IUPAC name of (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate (CID 14061136) is (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate.
What is the SMILES notation for (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate?
The canonical SMILES for (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate is C=C1CC2OC(C3C(C(C)C)CC=C(C)C23)C(C)(O)C(OC(C)=O)CC1O.
What is the InChIKey of (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate?
The InChIKey is ZDDYROFVYQUUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(24)10-18(26-14(5)23)22(6,25)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3.
What are the key properties of (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate?
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate has a molecular weight of 378.51 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate is sourced from PubChem (CID 14061136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).