methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C27H30O4 — CID 118646369

IUPACmethyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2cccc3ccccc23)C(=O)CC1(C)C
InChIInChI=1S/C27H30O4/c1-18(15-25(29)31-5)13-14-27(30)19(2)23(24(28)17-26(27,3)4)16-21-11-8-10-20-9-6-7-12-22(20)21/h6-15,30H,16-17H2,1-5H3/b14-13+,18-15-/t27-/m1/s1
InChIKeyKWQPGWIWBIAZID-WYLPCMLYSA-N
MW418.53 g/mol
LogP5.10
Rot. Bonds5

About methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 118646369) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID118646369
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Namemethyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2cccc3ccccc23)C(=O)CC1(C)C
InChIInChI=1S/C27H30O4/c1-18(15-25(29)31-5)13-14-27(30)19(2)23(24(28)17-26(27,3)4)16-21-11-8-10-20-9-6-7-12-22(20)21/h6-15,30H,16-17H2,1-5H3/b14-13+,18-15-/t27-/m1/s1
InChIKeyKWQPGWIWBIAZID-WYLPCMLYSA-N
XLogP5.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Related Compounds

(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-[(2-methylphenyl)methyl]-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646200
(Z)-4-methyl-5-naphthalen-1-ylpent-3-en-2-one
CID 102021850
methyl 3-(methylamino)-3-naphthalen-1-ylprop-2-enoate
CID 70419012
5-methyl-6-naphthalen-1-ylhex-4-en-2-one
CID 90716108
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 80702768
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
1-naphthalen-1-ylpentane-2,4-dione
CID 54264117
4-amino-3-methyl-N-(naphthalen-1-ylmethyl)oxolane-3-carboxamide
CID 66263037
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
2-methyl-4-naphthalen-1-ylbut-2-enamide
CID 67637200
dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid
CID 159935730
naphthalen-1-ylmethyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4539198

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 118646369) is methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2cccc3ccccc23)C(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is KWQPGWIWBIAZID-WYLPCMLYSA-N. The full InChI is InChI=1S/C27H30O4/c1-18(15-25(29)31-5)13-14-27(30)19(2)23(24(28)17-26(27,3)4)16-21-11-8-10-20-9-6-7-12-22(20)21/h6-15,30H,16-17H2,1-5H3/b14-13+,18-15-/t27-/m1/s1.
What are the key properties of methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 418.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 118646369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).