methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate

C24H38O5 — CID 90410770

IUPACmethyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)C[C@H]2[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]3OC(C)(C)C)CC1=O
InChIInChI=1S/C24H38O5/c1-15(25)9-12-24(21(27)28-6)14-17-16(13-19(24)26)10-11-23(5)18(17)7-8-20(23)29-22(2,3)4/h16-18,20H,7-14H2,1-6H3/t16-,17-,18+,20+,23+,24?/m0/s1
InChIKeyBLCYQTQFMVSDKN-VUUYOXAZSA-N
MW406.56 g/mol
LogP4.50
Rot. Bonds5

About methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate

methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate (PubChem CID 90410770) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate
PubChem CID90410770
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)C[C@H]2[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]3OC(C)(C)C)CC1=O
InChIInChI=1S/C24H38O5/c1-15(25)9-12-24(21(27)28-6)14-17-16(13-19(24)26)10-11-23(5)18(17)7-8-20(23)29-22(2,3)4/h16-18,20H,7-14H2,1-6H3/t16-,17-,18+,20+,23+,24?/m0/s1
InChIKeyBLCYQTQFMVSDKN-VUUYOXAZSA-N
XLogP4.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate with MolForge

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Related Compounds

methyl (2Z)-2-[(3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetate
CID 10830578
methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate
CID 545691
(3R,3aR,5aS,10aR,11aS,11bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-8-one
CID 90411152
methyl 3-[(3S,3aS,5aS,6R,7S,9aR,9bS)-7-butyl-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-8-oxo-1,2,3,4,5,5a,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 22213601
(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348
7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
CID 12944118
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
CID 92982971
methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 95565492
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
CID 138475409
2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane
CID 118179644
2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde
CID 100974657

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate?
The IUPAC name of methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate (CID 90410770) is methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate.
What is the SMILES notation for methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate?
The canonical SMILES for methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate is COC(=O)C1(CCC(C)=O)C[C@H]2[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]3OC(C)(C)C)CC1=O.
What is the InChIKey of methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate?
The InChIKey is BLCYQTQFMVSDKN-VUUYOXAZSA-N. The full InChI is InChI=1S/C24H38O5/c1-15(25)9-12-24(21(27)28-6)14-17-16(13-19(24)26)10-11-23(5)18(17)7-8-20(23)29-22(2,3)4/h16-18,20H,7-14H2,1-6H3/t16-,17-,18+,20+,23+,24?/m0/s1.
What are the key properties of methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate?
methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate has a molecular weight of 406.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate is sourced from PubChem (CID 90410770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).