(3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione

C24H40O5 — CID 71081892

IUPAC(3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
SMILESCC[C@H]1C(O)C(C)(C)C[C@@]1(C)[C@H]1CC2O[C@](C)(CC2C)C[C@@H](C)C(=O)CC(=O)O1
InChIInChI=1S/C24H40O5/c1-8-16-21(27)22(4,5)13-24(16,7)19-10-18-15(3)12-23(6,29-18)11-14(2)17(25)9-20(26)28-19/h14-16,18-19,21,27H,8-13H2,1-7H3/t14-,15?,16+,18?,19-,21?,23+,24-/m1/s1
InChIKeyZPFDTPBCMQBWLL-RONHNIFISA-N
MW408.58 g/mol
LogP4.29
Rot. Bonds2

About (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione

(3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (PubChem CID 71081892) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione.

Molecular Properties

Compound Name(3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
PubChem CID71081892
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
SMILESCC[C@H]1C(O)C(C)(C)C[C@@]1(C)[C@H]1CC2O[C@](C)(CC2C)C[C@@H](C)C(=O)CC(=O)O1
InChIInChI=1S/C24H40O5/c1-8-16-21(27)22(4,5)13-24(16,7)19-10-18-15(3)12-23(6,29-18)11-14(2)17(25)9-20(26)28-19/h14-16,18-19,21,27H,8-13H2,1-7H3/t14-,15?,16+,18?,19-,21?,23+,24-/m1/s1
InChIKeyZPFDTPBCMQBWLL-RONHNIFISA-N
XLogP4.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione with MolForge

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Related Compounds

Simplextone D
CID 71665570
(3S,3aR,4S,6R,6aR,9R,9aS,9bS)-4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76311764
(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 14137524
Simplextone A
CID 53363203
Gelsemiol
CID 10375526
Simplextone B
CID 53363204
(8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 14042275
(5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 14042276
(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 164683870
9-Hydroxy-5,8a-dimethyl-8-[(2-methylpropan-2-yl)oxy]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 332967
[(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
CID 14218894
[(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
CID 14218896

Frequently Asked Questions

What is the IUPAC name of (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
The IUPAC name of (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (CID 71081892) is (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione.
What is the SMILES notation for (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
The canonical SMILES for (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione is CC[C@H]1C(O)C(C)(C)C[C@@]1(C)[C@H]1CC2O[C@](C)(CC2C)C[C@@H](C)C(=O)CC(=O)O1.
What is the InChIKey of (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
The InChIKey is ZPFDTPBCMQBWLL-RONHNIFISA-N. The full InChI is InChI=1S/C24H40O5/c1-8-16-21(27)22(4,5)13-24(16,7)19-10-18-15(3)12-23(6,29-18)11-14(2)17(25)9-20(26)28-19/h14-16,18-19,21,27H,8-13H2,1-7H3/t14-,15?,16+,18?,19-,21?,23+,24-/m1/s1.
What are the key properties of (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
(3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione has a molecular weight of 408.58 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,10R)-3-[(1R,2R)-2-ethyl-3-hydroxy-1,4,4-trimethylcyclopentyl]-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione is sourced from PubChem (CID 71081892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).