ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate

C24H40O4 — CID 10971238

IUPACethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@]1(C)[C@@H]2CC3(C[C@H](C)[C@]2(C)CC[C@H]1C)OCCO3
InChIInChI=1S/C24H40O4/c1-7-26-21(25)14-17(2)8-10-22(5)18(3)9-11-23(6)19(4)15-24(16-20(22)23)27-12-13-28-24/h14,18-20H,7-13,15-16H2,1-6H3/b17-14+/t18-,19+,20+,22+,23+/m1/s1
InChIKeyRJDUNTYCNSNDNN-KSLRQRKLSA-N
MW392.58 g/mol
LogP5.51
Rot. Bonds5

About ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate

ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate (PubChem CID 10971238) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate
PubChem CID10971238
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Nameethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@]1(C)[C@@H]2CC3(C[C@H](C)[C@]2(C)CC[C@H]1C)OCCO3
InChIInChI=1S/C24H40O4/c1-7-26-21(25)14-17(2)8-10-22(5)18(3)9-11-23(6)19(4)15-24(16-20(22)23)27-12-13-28-24/h14,18-20H,7-13,15-16H2,1-6H3/b17-14+/t18-,19+,20+,22+,23+/m1/s1
InChIKeyRJDUNTYCNSNDNN-KSLRQRKLSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate with MolForge

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Related Compounds

ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
(3'R,4'S,4'aR,8'S,8'aS)-4'-ethenyl-3',4',8',8'a-tetramethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]
CID 10880439
(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
CID 14193914
[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 102456419
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid
CID 95789873
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 102319360
ethyl (E,6S)-6-hydroxy-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 16720975
5-(4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enal
CID 163083769

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate (CID 10971238) is ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)CC[C@]1(C)[C@@H]2CC3(C[C@H](C)[C@]2(C)CC[C@H]1C)OCCO3.
What is the InChIKey of ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate?
The InChIKey is RJDUNTYCNSNDNN-KSLRQRKLSA-N. The full InChI is InChI=1S/C24H40O4/c1-7-26-21(25)14-17(2)8-10-22(5)18(3)9-11-23(6)19(4)15-24(16-20(22)23)27-12-13-28-24/h14,18-20H,7-13,15-16H2,1-6H3/b17-14+/t18-,19+,20+,22+,23+/m1/s1.
What are the key properties of ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate?
ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate has a molecular weight of 392.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 10971238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).