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

C27H32O4 — CID 90675893

IUPACmethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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]1Cc1c(C)ccc2c1C(=O)C=CC2=O
InChIInChI=1S/C27H32O4/c1-16-7-9-18-21(28)10-11-22(29)24(18)19(16)15-20-17(2)8-12-23-26(20,3)13-6-14-27(23,4)25(30)31-5/h7,9-11,20,23H,2,6,8,12-15H2,1,3-5H3/t20-,23+,26+,27-/m0/s1
InChIKeyLNAHMPDYISECPW-CYDBCKOSSA-N
MW420.55 g/mol
LogP5.42
Rot. Bonds3

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

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 90675893) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID90675893
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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]1Cc1c(C)ccc2c1C(=O)C=CC2=O
InChIInChI=1S/C27H32O4/c1-16-7-9-18-21(28)10-11-22(29)24(18)19(16)15-20-17(2)8-12-23-26(20,3)13-6-14-27(23,4)25(30)31-5/h7,9-11,20,23H,2,6,8,12-15H2,1,3-5H3/t20-,23+,26+,27-/m0/s1
InChIKeyLNAHMPDYISECPW-CYDBCKOSSA-N
XLogP5.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.42
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-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 90675893) is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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-methyl-5,8-dioxonaphthalen-1-yl)methyl]-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]1Cc1c(C)ccc2c1C(=O)C=CC2=O.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is LNAHMPDYISECPW-CYDBCKOSSA-N. The full InChI is InChI=1S/C27H32O4/c1-16-7-9-18-21(28)10-11-22(29)24(18)19(16)15-20-17(2)8-12-23-26(20,3)13-6-14-27(23,4)25(30)31-5/h7,9-11,20,23H,2,6,8,12-15H2,1,3-5H3/t20-,23+,26+,27-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 5.42, 3 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-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 90675893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).