(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one

C20H28O3 — CID 10870817

IUPAC(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
SMILESCOCO[C@@H]1[C@H]2C=CCC=C2C(=O)CC2=C(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C20H28O3/c1-13-9-10-16-19(23-12-22-4)15-8-6-5-7-14(15)18(21)11-17(13)20(16,2)3/h6-8,15-16,19H,5,9-12H2,1-4H3/t15-,16-,19+/m0/s1
InChIKeyOTBWUBODLQSCNI-TXPKVOOTSA-N
MW316.44 g/mol
LogP4.20
Rot. Bonds3

About (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one

(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one (PubChem CID 10870817) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one.

Molecular Properties

Compound Name(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
PubChem CID10870817
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
SMILESCOCO[C@@H]1[C@H]2C=CCC=C2C(=O)CC2=C(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C20H28O3/c1-13-9-10-16-19(23-12-22-4)15-8-6-5-7-14(15)18(21)11-17(13)20(16,2)3/h6-8,15-16,19H,5,9-12H2,1-4H3/t15-,16-,19+/m0/s1
InChIKeyOTBWUBODLQSCNI-TXPKVOOTSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Aignopsane Ketal
CID 56926297
(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione
CID 162410328
(4aR,5S)-5-(methoxymethoxy)-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 9992306
(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10038451
(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one
CID 10062111
(4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 10084966
(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
CID 10890678
(1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one
CID 11438929
(6R,8R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one
CID 11616494
(6R,10Z,12aS)-8-(methoxymethoxy)-6,10,12a-trimethyl-1,2,5,6,7,8,9,12-octahydrocyclopenta[11]annulen-4-one
CID 11623695
(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one
CID 11747424
(6R,7R)-7-[(1R,3S)-3-ethenyl-1-(methoxymethoxy)-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 14020837

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one?
The IUPAC name of (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one (CID 10870817) is (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one.
What is the SMILES notation for (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one?
The canonical SMILES for (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one is COCO[C@@H]1[C@H]2C=CCC=C2C(=O)CC2=C(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one?
The InChIKey is OTBWUBODLQSCNI-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-9-10-16-19(23-12-22-4)15-8-6-5-7-14(15)18(21)11-17(13)20(16,2)3/h6-8,15-16,19H,5,9-12H2,1-4H3/t15-,16-,19+/m0/s1.
What are the key properties of (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one?
(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one has a molecular weight of 316.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one is sourced from PubChem (CID 10870817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).