[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate

C20H30O6 — CID 162816872

IUPAC[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1CC2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C20H30O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9-14,16-17,21H,6-8H2,1-5H3/t10-,11?,12-,13+,14+,16-,17+,19+,20+/m0/s1
InChIKeyRDXWJBVCSVKCQR-UACNLVTQSA-N
MW366.45 g/mol
LogP2.07
Rot. Bonds3

About [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate

[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate (PubChem CID 162816872) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
PubChem CID162816872
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1CC2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C20H30O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9-14,16-17,21H,6-8H2,1-5H3/t10-,11?,12-,13+,14+,16-,17+,19+,20+/m0/s1
InChIKeyRDXWJBVCSVKCQR-UACNLVTQSA-N
XLogP2.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-Decahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
CID 15540432
Arabsin
CID 131751919
Marrulactone
CID 44254165
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
CID 46883326
11alpha, 12alpha-Epoxyoleanolic lactone
CID 177092
Colartin
CID 11119093
(1S,2S,4S,5R,6S,9S,11R,12R,14R,15S,18S,23R)-9,12-dihydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 11691620
(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
CID 44567329
Dihydroarteannuin B
CID 11831846
(3R,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110909
11,12-Epoxy-3-hydroxy-olean-28,13-olide
CID 23723035
Libertalide H
CID 139589839

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate?
The IUPAC name of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate (CID 162816872) is [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1CC2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]12C.
What is the InChIKey of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate?
The InChIKey is RDXWJBVCSVKCQR-UACNLVTQSA-N. The full InChI is InChI=1S/C20H30O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9-14,16-17,21H,6-8H2,1-5H3/t10-,11?,12-,13+,14+,16-,17+,19+,20+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate?
[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate has a molecular weight of 366.45 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate is sourced from PubChem (CID 162816872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).