methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C22H30O5 — CID 101018420

IUPACmethyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOCOc1c(C(C)C)ccc2c1CC[C@H]1[C@H](C(=O)OC)C(=O)CC[C@]21C
InChIInChI=1S/C22H30O5/c1-13(2)14-6-8-16-15(20(14)27-12-25-4)7-9-17-19(21(24)26-5)18(23)10-11-22(16,17)3/h6,8,13,17,19H,7,9-12H2,1-5H3/t17-,19-,22+/m0/s1
InChIKeyGEEVTIJWSLZBEP-LQBOVUBWSA-N
MW374.48 g/mol
LogP3.76
Rot. Bonds5

About methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 101018420) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID101018420
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOCOc1c(C(C)C)ccc2c1CC[C@H]1[C@H](C(=O)OC)C(=O)CC[C@]21C
InChIInChI=1S/C22H30O5/c1-13(2)14-6-8-16-15(20(14)27-12-25-4)7-9-17-19(21(24)26-5)18(23)10-11-22(16,17)3/h6,8,13,17,19H,7,9-12H2,1-5H3/t17-,19-,22+/m0/s1
InChIKeyGEEVTIJWSLZBEP-LQBOVUBWSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 101126351
(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 15762008
(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
CID 24764342
(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 52912943
(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol
CID 53382326
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
(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol
CID 11781571
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 10840957
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
CID 171150747
2-[(1S,4aS,10aS)-8-fluoro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]acetic acid
CID 145123733

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 101018420) is methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COCOc1c(C(C)C)ccc2c1CC[C@H]1[C@H](C(=O)OC)C(=O)CC[C@]21C.
What is the InChIKey of methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is GEEVTIJWSLZBEP-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(2)14-6-8-16-15(20(14)27-12-25-4)7-9-17-19(21(24)26-5)18(23)10-11-22(16,17)3/h6,8,13,17,19H,7,9-12H2,1-5H3/t17-,19-,22+/m0/s1.
What are the key properties of methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 101018420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).