methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate

C18H28O3 — CID 10565599

IUPACmethyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)C1
InChIInChI=1S/C18H28O3/c1-17(11-16(20)21-3)8-7-13-12(10-17)6-9-18(2)14(13)4-5-15(18)19/h12-14H,4-11H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyBZWSTVVOMYZRHH-ZVPUSRDESA-N
MW292.42 g/mol
LogP3.75
Rot. Bonds2

About methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate

methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate (PubChem CID 10565599) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
PubChem CID10565599
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)C1
InChIInChI=1S/C18H28O3/c1-17(11-16(20)21-3)8-7-13-12(10-17)6-9-18(2)14(13)4-5-15(18)19/h12-14H,4-11H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyBZWSTVVOMYZRHH-ZVPUSRDESA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate with MolForge

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 146659372
(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 169292446
(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 169292485
methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 613004
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155350133
[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] butanoate
CID 10499552
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthren-17-one
CID 169441820
methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 53348585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
The IUPAC name of methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate (CID 10565599) is methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate is COC(=O)C[C@@]1(C)CC[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)C1.
What is the InChIKey of methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
The InChIKey is BZWSTVVOMYZRHH-ZVPUSRDESA-N. The full InChI is InChI=1S/C18H28O3/c1-17(11-16(20)21-3)8-7-13-12(10-17)6-9-18(2)14(13)4-5-15(18)19/h12-14H,4-11H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1.
What are the key properties of methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate has a molecular weight of 292.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate is sourced from PubChem (CID 10565599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).