methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C19H30O4 — CID 14037460

IUPACmethyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12
InChIInChI=1S/C19H30O4/c1-13-9-11-19(3)14(17(21)23-5)7-6-8-15(19)18(13,2)12-10-16(20)22-4/h7,13,15H,6,8-12H2,1-5H3/t13-,15-,18+,19+/m1/s1
InChIKeyXGDOSKGZFFRFTH-MDUILUSMSA-N
MW322.45 g/mol
LogP3.89
Rot. Bonds4

About methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 14037460) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID14037460
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12
InChIInChI=1S/C19H30O4/c1-13-9-11-19(3)14(17(21)23-5)7-6-8-15(19)18(13,2)12-10-16(20)22-4/h7,13,15H,6,8-12H2,1-5H3/t13-,15-,18+,19+/m1/s1
InChIKeyXGDOSKGZFFRFTH-MDUILUSMSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
CID 45359949
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 45359950
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 14806212
Cinnamolide
CID 12303261
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Pinusolidic Acid
CID 25880646
(1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 23928101
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Methyl isocostate
CID 14756392

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 14037460) is methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12.
What is the InChIKey of methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is XGDOSKGZFFRFTH-MDUILUSMSA-N. The full InChI is InChI=1S/C19H30O4/c1-13-9-11-19(3)14(17(21)23-5)7-6-8-15(19)18(13,2)12-10-16(20)22-4/h7,13,15H,6,8-12H2,1-5H3/t13-,15-,18+,19+/m1/s1.
What are the key properties of methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 14037460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).