(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione

C21H30O4 — CID 18502822

IUPAC(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
SMILESC[C@@]12CC[C@@H]3[C@]4(CCC[C@]3(C)C(=O)OC4)[C@H]1CC[C@]1(C)OC(=O)C[C@@H]21
InChIInChI=1S/C21H30O4/c1-18-9-5-14-19(2)7-4-8-21(14,12-24-17(19)23)13(18)6-10-20(3)15(18)11-16(22)25-20/h13-15H,4-12H2,1-3H3/t13-,14-,15-,18+,19-,20-,21-/m0/s1
InChIKeyIHORFLDBLTWRFH-WIBPZMHXSA-N
MW346.47 g/mol
LogP3.87
Rot. Bonds

About (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione

(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione (PubChem CID 18502822) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione.

Molecular Properties

Compound Name(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
PubChem CID18502822
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
SMILESC[C@@]12CC[C@@H]3[C@]4(CCC[C@]3(C)C(=O)OC4)[C@H]1CC[C@]1(C)OC(=O)C[C@@H]21
InChIInChI=1S/C21H30O4/c1-18-9-5-14-19(2)7-4-8-21(14,12-24-17(19)23)13(18)6-10-20(3)15(18)11-16(22)25-20/h13-15H,4-12H2,1-3H3/t13-,14-,15-,18+,19-,20-,21-/m0/s1
InChIKeyIHORFLDBLTWRFH-WIBPZMHXSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione 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

(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
CID 134959023
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
CID 163019708
(1R,6R,8S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 146157066
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 15977287
(1S,5S,7R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one
CID 24882708
(3aR,9aS,9bR)-3a,9a-dimethyl-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-one
CID 143398960
(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
CID 177487717
(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 164887829
8-chloro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 162410007

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione?
The IUPAC name of (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione (CID 18502822) is (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione.
What is the SMILES notation for (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione?
The canonical SMILES for (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione is C[C@@]12CC[C@@H]3[C@]4(CCC[C@]3(C)C(=O)OC4)[C@H]1CC[C@]1(C)OC(=O)C[C@@H]21.
What is the InChIKey of (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione?
The InChIKey is IHORFLDBLTWRFH-WIBPZMHXSA-N. The full InChI is InChI=1S/C21H30O4/c1-18-9-5-14-19(2)7-4-8-21(14,12-24-17(19)23)13(18)6-10-20(3)15(18)11-16(22)25-20/h13-15H,4-12H2,1-3H3/t13-,14-,15-,18+,19-,20-,21-/m0/s1.
What are the key properties of (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione?
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione has a molecular weight of 346.47 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione is sourced from PubChem (CID 18502822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).