methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate

C22H30O3 — CID 162934582

IUPACmethyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate
SMILESCOC(=O)c1cc(OC)c2c3c1[C@H](C=C(C)C)C[C@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C22H30O3/c1-12(2)9-15-10-14(4)16-8-7-13(3)19-18(24-5)11-17(22(23)25-6)20(15)21(16)19/h9,11,13-16H,7-8,10H2,1-6H3/t13-,14+,15-,16+/m1/s1
InChIKeyAUCRCYRJNKCLRT-QXSJWSMHSA-N
MW342.48 g/mol
LogP5.55
Rot. Bonds3

About methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate

methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate (PubChem CID 162934582) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate
PubChem CID162934582
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Namemethyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate
SMILESCOC(=O)c1cc(OC)c2c3c1[C@H](C=C(C)C)C[C@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C22H30O3/c1-12(2)9-15-10-14(4)16-8-7-13(3)19-18(24-5)11-17(22(23)25-6)20(15)21(16)19/h9,11,13-16H,7-8,10H2,1-6H3/t13-,14+,15-,16+/m1/s1
InChIKeyAUCRCYRJNKCLRT-QXSJWSMHSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate with MolForge

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Related Compounds

[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
CID 72787586
(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol
CID 162869781
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
3-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]propanoic acid
CID 56597623
(5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide
CID 11280908
(1R,3R)-6-methoxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-indene
CID 102423808
methyl 4-fluoro-5-methoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 138013256
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
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CID 58345568

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate?
The IUPAC name of methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate (CID 162934582) is methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate.
What is the SMILES notation for methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate?
The canonical SMILES for methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate is COC(=O)c1cc(OC)c2c3c1[C@H](C=C(C)C)C[C@H](C)[C@@H]3CC[C@H]2C.
What is the InChIKey of methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate?
The InChIKey is AUCRCYRJNKCLRT-QXSJWSMHSA-N. The full InChI is InChI=1S/C22H30O3/c1-12(2)9-15-10-14(4)16-8-7-13(3)19-18(24-5)11-17(22(23)25-6)20(15)21(16)19/h9,11,13-16H,7-8,10H2,1-6H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate?
methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate is sourced from PubChem (CID 162934582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).