(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate

C20H30O8 — CID 14021395

IUPAC(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CC(C)(O)C23OC2CC(C)(O)C3(O)C2OC(=O)C(C)C12
InChIInChI=1S/C20H30O8/c1-9(2)6-13(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)15-14(11)10(3)16(22)27-15/h9-12,14-15,23-25H,6-8H2,1-5H3
InChIKeyBDZHFCAKQIOKHS-UHFFFAOYSA-N
MW398.45 g/mol
LogP0.30
Rot. Bonds3

About (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate

(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate (PubChem CID 14021395) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
PubChem CID14021395
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CC(C)(O)C23OC2CC(C)(O)C3(O)C2OC(=O)C(C)C12
InChIInChI=1S/C20H30O8/c1-9(2)6-13(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)15-14(11)10(3)16(22)27-15/h9-12,14-15,23-25H,6-8H2,1-5H3
InChIKeyBDZHFCAKQIOKHS-UHFFFAOYSA-N
XLogP0.30
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate
CID 162872635
[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 162842696
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate
CID 162981767
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate
CID 162917722
[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 933636
(2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl) acetate
CID 3438129
(6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate
CID 163025255
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate
CID 162874242
[(1S,3aR,5R,5aS,6S,8aR,9S,9aR)-6-ethoxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate
CID 102011665
[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163103706

Frequently Asked Questions

What is the IUPAC name of (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate?
The IUPAC name of (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate (CID 14021395) is (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate.
What is the SMILES notation for (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate?
The canonical SMILES for (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate is CC(C)CC(=O)OC1CC(C)(O)C23OC2CC(C)(O)C3(O)C2OC(=O)C(C)C12.
What is the InChIKey of (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate?
The InChIKey is BDZHFCAKQIOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-9(2)6-13(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)15-14(11)10(3)16(22)27-15/h9-12,14-15,23-25H,6-8H2,1-5H3.
What are the key properties of (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate?
(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate has a molecular weight of 398.45 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate is sourced from PubChem (CID 14021395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).