(1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one

C28H40O6 — CID 139048929

IUPAC(1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
SMILESC[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@@]23O[C@]2(C)CC[C@@H]13.C[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@@]23O[C@]2(C)CC[C@@H]13
InChIInChI=1S/2C14H20O3/c2*1-8-3-4-9-7-11(15)16-12(9)14-10(8)5-6-13(14,2)17-14/h2*8-10,12H,3-7H2,1-2H3/t2*8-,9-,10-,12+,13+,14+/m00/s1
InChIKeyNVBYENMGXBBFPS-BQAOGQRTSA-N
MW472.62 g/mol
LogP4.57
Rot. Bonds

About (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one

(1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one (PubChem CID 139048929) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one.

Molecular Properties

Compound Name(1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
PubChem CID139048929
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name(1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
SMILESC[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@@]23O[C@]2(C)CC[C@@H]13.C[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@@]23O[C@]2(C)CC[C@@H]13
InChIInChI=1S/2C14H20O3/c2*1-8-3-4-9-7-11(15)16-12(9)14-10(8)5-6-13(14,2)17-14/h2*8-10,12H,3-7H2,1-2H3/t2*8-,9-,10-,12+,13+,14+/m00/s1
InChIKeyNVBYENMGXBBFPS-BQAOGQRTSA-N
XLogP4.57
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one 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

(1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 118718554
5,6-dihydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 130142453
(1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 166149764
(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10542985
(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 101242877
[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
CID 117070388
(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146185964
(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron
CID 59111509
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11665410
(1R,4S,5R,8S,9S,12S,13R)-9-hexyl-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10926231

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The IUPAC name of (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one (CID 139048929) is (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one.
What is the SMILES notation for (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The canonical SMILES for (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one is C[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@@]23O[C@]2(C)CC[C@@H]13.C[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@@]23O[C@]2(C)CC[C@@H]13.
What is the InChIKey of (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The InChIKey is NVBYENMGXBBFPS-BQAOGQRTSA-N. The full InChI is InChI=1S/2C14H20O3/c2*1-8-3-4-9-7-11(15)16-12(9)14-10(8)5-6-13(14,2)17-14/h2*8-10,12H,3-7H2,1-2H3/t2*8-,9-,10-,12+,13+,14+/m00/s1.
What are the key properties of (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
(1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one has a molecular weight of 472.62 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one is sourced from PubChem (CID 139048929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).