methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

C22H30O5 — CID 155514899

IUPACmethyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(OC)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C22H30O5/c1-12(2)13-10-14-15(26-5)11-16-21(3,4)8-7-9-22(16,20(25)27-6)17(14)19(24)18(13)23/h10,12,15-16H,7-9,11H2,1-6H3/t15?,16-,22+/m0/s1
InChIKeyKFJHKHSLKPWOCY-MWVIVRMESA-N
MW374.48 g/mol
LogP3.42
Rot. Bonds3

About methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (PubChem CID 155514899) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
PubChem CID155514899
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(OC)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C22H30O5/c1-12(2)13-10-14-15(26-5)11-16-21(3,4)8-7-9-22(16,20(25)27-6)17(14)19(24)18(13)23/h10,12,15-16H,7-9,11H2,1-6H3/t15?,16-,22+/m0/s1
InChIKeyKFJHKHSLKPWOCY-MWVIVRMESA-N
XLogP3.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate with MolForge

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Related Compounds

(1R,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
CID 155525423
methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
(1S,2S,6S,7S,9R,17R)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
CID 155564882
(1S,2S,7R,9R,17R)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
CID 14890459
Rosmaquinone B
CID 46883407
methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 155544562
(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
CID 46883443
Sugikurojin F
CID 11566133
[(5S,6aR,7R,8S,10aS)-7,8-dimethyl-3,9-dioxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-5-yl] acetate
CID 21632615
methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
CID 15479301
methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate
CID 16664759
(3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione
CID 171342638

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The IUPAC name of methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (CID 155514899) is methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The canonical SMILES for methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate is COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(OC)C1=C2C(=O)C(=O)C(C(C)C)=C1.
What is the InChIKey of methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The InChIKey is KFJHKHSLKPWOCY-MWVIVRMESA-N. The full InChI is InChI=1S/C22H30O5/c1-12(2)13-10-14-15(26-5)11-16-21(3,4)8-7-9-22(16,20(25)27-6)17(14)19(24)18(13)23/h10,12,15-16H,7-9,11H2,1-6H3/t15?,16-,22+/m0/s1.
What are the key properties of methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate is sourced from PubChem (CID 155514899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).