methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate

C28H42O7 — CID 12917730

IUPACmethyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
SMILESC=C1CCC2C(C)(CCC(C)(C)O)C(O)CCC2(C)C1Cc1c(OC)oc(C)c(C(=O)OC)c1=O
InChIInChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3
InChIKeyIUNGBSYMDFEAMS-UHFFFAOYSA-N
MW490.64 g/mol
LogP4.59
Rot. Bonds7

About methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate

methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate (PubChem CID 12917730) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
PubChem CID12917730
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Namemethyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
SMILESC=C1CCC2C(C)(CCC(C)(C)O)C(O)CCC2(C)C1Cc1c(OC)oc(C)c(C(=O)OC)c1=O
InChIInChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3
InChIKeyIUNGBSYMDFEAMS-UHFFFAOYSA-N
XLogP4.59
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate with MolForge

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Related Compounds

3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
CID 177453527
(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethylidene]oxolan-2-one
CID 44575277
(3E,5S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
CID 162671230
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
methyl 2-[[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]propanoate
CID 59070391
(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 162850871
3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-4-methoxy-5,6-dimethylpyran-2-one
CID 127033676
[(1S,2S,4aR,5R,8aR)-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1-[(3S)-3-hydroxy-4-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 163039554
4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-methoxyethylamino)ethyl]-2H-furan-5-one
CID 59741111
[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
CID 163016078
(E)-3-[(1R,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
CID 163034850
(3Z)-3-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 162908957

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate?
The IUPAC name of methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate (CID 12917730) is methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate?
The canonical SMILES for methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate is C=C1CCC2C(C)(CCC(C)(C)O)C(O)CCC2(C)C1Cc1c(OC)oc(C)c(C(=O)OC)c1=O.
What is the InChIKey of methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate?
The InChIKey is IUNGBSYMDFEAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3.
What are the key properties of methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate?
methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate is sourced from PubChem (CID 12917730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).