methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C28H34O4 — CID 70149344

IUPACmethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(c1)C(=O)C(C)=CC2=O
InChIInChI=1S/C28H34O4/c1-17-7-12-24-27(3,13-6-14-28(24,4)26(31)32-5)22(17)11-9-19-8-10-20-21(16-19)25(30)18(2)15-23(20)29/h8,10,15-16,22,24H,1,6-7,9,11-14H2,2-5H3/t22-,24+,27+,28-/m0/s1
InChIKeyWTIKAGAMODJPFU-QJGCUMMJSA-N
MW434.58 g/mol
LogP5.90
Rot. Bonds4

About methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 70149344) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID70149344
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(c1)C(=O)C(C)=CC2=O
InChIInChI=1S/C28H34O4/c1-17-7-12-24-27(3,13-6-14-28(24,4)26(31)32-5)22(17)11-9-19-8-10-20-21(16-19)25(30)18(2)15-23(20)29/h8,10,15-16,22,24H,1,6-7,9,11-14H2,2-5H3/t22-,24+,27+,28-/m0/s1
InChIKeyWTIKAGAMODJPFU-QJGCUMMJSA-N
XLogP5.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 70149344) is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(c1)C(=O)C(C)=CC2=O.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is WTIKAGAMODJPFU-QJGCUMMJSA-N. The full InChI is InChI=1S/C28H34O4/c1-17-7-12-24-27(3,13-6-14-28(24,4)26(31)32-5)22(17)11-9-19-8-10-20-21(16-19)25(30)18(2)15-23(20)29/h8,10,15-16,22,24H,1,6-7,9,11-14H2,2-5H3/t22-,24+,27+,28-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 70149344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).