methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate

C21H32O5 — CID 90467674

IUPACmethyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
SMILESCOC(=O)C1=CCC2C(CO)(CCC3C(C)(C)C(O)CCC23C)C(=O)C1
InChIInChI=1S/C21H32O5/c1-19(2)14-7-10-21(12-22)15(20(14,3)9-8-16(19)23)6-5-13(11-17(21)24)18(25)26-4/h5,14-16,22-23H,6-12H2,1-4H3
InChIKeyWDARXOPHKGGXRI-UHFFFAOYSA-N
MW364.48 g/mol
LogP2.64
Rot. Bonds2

About methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate

methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate (PubChem CID 90467674) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
PubChem CID90467674
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
SMILESCOC(=O)C1=CCC2C(CO)(CCC3C(C)(C)C(O)CCC23C)C(=O)C1
InChIInChI=1S/C21H32O5/c1-19(2)14-7-10-21(12-22)15(20(14,3)9-8-16(19)23)6-5-13(11-17(21)24)18(25)26-4/h5,14-16,22-23H,6-12H2,1-4H3
InChIKeyWDARXOPHKGGXRI-UHFFFAOYSA-N
XLogP2.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate with MolForge

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Related Compounds

(4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
CID 163045925
methyl (1R,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163052375
(1S,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10-diol
CID 162911398
3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
CID 90467810
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;(4aS,6aS,6bR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 159422450
methyl (2S,4aS,6aS,6bR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 20975221
methyl (2S,4aR,6bR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 5319499
methyl (2S,4aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 162698743
(1R,2R,4S,5R,10S,13R,18S,20S,21S)-2,10-dihydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
CID 11755175
(4aR,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 162995871
methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163067282

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
The IUPAC name of methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate (CID 90467674) is methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
The canonical SMILES for methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate is COC(=O)C1=CCC2C(CO)(CCC3C(C)(C)C(O)CCC23C)C(=O)C1.
What is the InChIKey of methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
The InChIKey is WDARXOPHKGGXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-19(2)14-7-10-21(12-22)15(20(14,3)9-8-16(19)23)6-5-13(11-17(21)24)18(25)26-4/h5,14-16,22-23H,6-12H2,1-4H3.
What are the key properties of methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate is sourced from PubChem (CID 90467674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).