(3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one

C25H40O6 — CID 59897209

IUPAC(3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one
SMILESCCOC[C@@]1(C)C2CCC3(CO3)C(C/C=C3/C(=O)OC[C@H]3OC)[C@@]2(C)CC[C@H]1OCC
InChIInChI=1S/C25H40O6/c1-6-28-15-24(4)19-10-13-25(16-31-25)20(23(19,3)12-11-21(24)29-7-2)9-8-17-18(27-5)14-30-22(17)26/h8,18-21H,6-7,9-16H2,1-5H3/b17-8+/t18-,19?,20?,21-,23+,24+,25?/m1/s1
InChIKeyDDWQGTIBSRONIW-UWIGMCJMSA-N
MW436.59 g/mol
LogP3.92
Rot. Bonds8

About (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one

(3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one (PubChem CID 59897209) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one
PubChem CID59897209
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one
SMILESCCOC[C@@]1(C)C2CCC3(CO3)C(C/C=C3/C(=O)OC[C@H]3OC)[C@@]2(C)CC[C@H]1OCC
InChIInChI=1S/C25H40O6/c1-6-28-15-24(4)19-10-13-25(16-31-25)20(23(19,3)12-11-21(24)29-7-2)9-8-17-18(27-5)14-30-22(17)26/h8,18-21H,6-7,9-16H2,1-5H3/b17-8+/t18-,19?,20?,21-,23+,24+,25?/m1/s1
InChIKeyDDWQGTIBSRONIW-UWIGMCJMSA-N
XLogP3.92
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one with MolForge

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Related Compounds

[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
CID 142079576
(3E,4S)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one
CID 59881735
(3E,4S)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 59881734
[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 10168499
[(3S)-4-[2-[(2R,5R,6R,8aS)-5,8a-dimethyl-6-propanoyloxy-5-(propanoyloxymethyl)spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 91581938
[(3S,4E)-4-[2-[(2R,5R,6R,8aS)-5,8a-dimethyl-6-propanoyloxy-5-(propanoyloxymethyl)spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 59897208
[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 10189585
(4S)-3-[2-[(4aR,6aS,10bR)-3,3,6a,10b-tetramethylspiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-8,2'-oxirane]-7-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 90916947
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 57395002
[(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 71589914
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 10271833
[(4E)-4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] propanoate
CID 59876534

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one?
The IUPAC name of (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one (CID 59897209) is (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one.
What is the SMILES notation for (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one?
The canonical SMILES for (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one is CCOC[C@@]1(C)C2CCC3(CO3)C(C/C=C3/C(=O)OC[C@H]3OC)[C@@]2(C)CC[C@H]1OCC.
What is the InChIKey of (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one?
The InChIKey is DDWQGTIBSRONIW-UWIGMCJMSA-N. The full InChI is InChI=1S/C25H40O6/c1-6-28-15-24(4)19-10-13-25(16-31-25)20(23(19,3)12-11-21(24)29-7-2)9-8-17-18(27-5)14-30-22(17)26/h8,18-21H,6-7,9-16H2,1-5H3/b17-8+/t18-,19?,20?,21-,23+,24+,25?/m1/s1.
What are the key properties of (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one?
(3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one has a molecular weight of 436.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one is sourced from PubChem (CID 59897209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).