(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate

C34H58O8 — CID 163107020

IUPAC(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1CCC(C)(OC(C)=O)C2OC(CC1(C)O)C1C2C(C(C)C)CCC1(C)OC(C)=O
InChIInChI=1S/C34H58O8/c1-9-10-11-12-13-14-15-16-28(37)40-27-18-20-34(8,42-24(5)36)31-29-25(22(2)3)17-19-33(7,41-23(4)35)30(29)26(39-31)21-32(27,6)38/h22,25-27,29-31,38H,9-21H2,1-8H3
InChIKeyABIWHECZEFMPHI-UHFFFAOYSA-N
MW594.83 g/mol
LogP6.68
Rot. Bonds12

About (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate

(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate (PubChem CID 163107020) has the molecular formula C34H58O8 and a molecular weight of 594.83 g/mol. Its IUPAC name is (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate.

Molecular Properties

Compound Name(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
PubChem CID163107020
Molecular FormulaC34H58O8
Molecular Weight594.83 g/mol
Exact Mass594.41
IUPAC Name(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1CCC(C)(OC(C)=O)C2OC(CC1(C)O)C1C2C(C(C)C)CCC1(C)OC(C)=O
InChIInChI=1S/C34H58O8/c1-9-10-11-12-13-14-15-16-28(37)40-27-18-20-34(8,42-24(5)36)31-29-25(22(2)3)17-19-33(7,41-23(4)35)30(29)26(39-31)21-32(27,6)38/h22,25-27,29-31,38H,9-21H2,1-8H3
InChIKeyABIWHECZEFMPHI-UHFFFAOYSA-N
XLogP6.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
CID 163112851
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate
CID 171120412
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 23427548
bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 161060644
[(1R,2R,3R,6R,7S,8S,9S,10R,14R)-6,10-diacetyloxy-14-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 11340644
[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-12-octanoyloxy-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-14-yl] octanoate
CID 163126329
[(1R,2R,3S,4R,7R,8S,12S,17R)-4-hydroxy-4,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 134827982

Frequently Asked Questions

What is the IUPAC name of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate?
The IUPAC name of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate (CID 163107020) is (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate.
What is the SMILES notation for (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate?
The canonical SMILES for (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate is CCCCCCCCCC(=O)OC1CCC(C)(OC(C)=O)C2OC(CC1(C)O)C1C2C(C(C)C)CCC1(C)OC(C)=O.
What is the InChIKey of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate?
The InChIKey is ABIWHECZEFMPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O8/c1-9-10-11-12-13-14-15-16-28(37)40-27-18-20-34(8,42-24(5)36)31-29-25(22(2)3)17-19-33(7,41-23(4)35)30(29)26(39-31)21-32(27,6)38/h22,25-27,29-31,38H,9-21H2,1-8H3.
What are the key properties of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate?
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate has a molecular weight of 594.83 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate is sourced from PubChem (CID 163107020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).