potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate

C27H37KO7 — CID 25057995

IUPACpotassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate
SMILESC=C(C)OC[C@@]1(C)C2CCC(=C)[C@@H](/C=C/C(=C\COC(C)=O)C(=O)[O-])[C@]2(C)CC[C@H]1OC(C)=O.[K+]
InChIInChI=1S/C27H38O7.K/c1-17(2)33-16-27(7)23-11-8-18(3)22(26(23,6)14-12-24(27)34-20(5)29)10-9-21(25(30)31)13-15-32-19(4)28;/h9-10,13,22-24H,1,3,8,11-12,14-16H2,2,4-7H3,(H,30,31);/q;+1/p-1/b10-9+,21-13+;/t22-,23?,24-,26+,27+;/m1./s1
InChIKeyOCNMNDADJFWNFD-YWLJWRNNSA-M
MW512.68 g/mol
LogP0.66
Rot. Bonds9

About potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate

potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate (PubChem CID 25057995) has the molecular formula C27H37KO7 and a molecular weight of 512.68 g/mol. Its IUPAC name is potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate.

Molecular Properties

Compound Namepotassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate
PubChem CID25057995
Molecular FormulaC27H37KO7
Molecular Weight512.68 g/mol
Exact Mass512.22
IUPAC Namepotassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate
SMILESC=C(C)OC[C@@]1(C)C2CCC(=C)[C@@H](/C=C/C(=C\COC(C)=O)C(=O)[O-])[C@]2(C)CC[C@H]1OC(C)=O.[K+]
InChIInChI=1S/C27H38O7.K/c1-17(2)33-16-27(7)23-11-8-18(3)22(26(23,6)14-12-24(27)34-20(5)29)10-9-21(25(30)31)13-15-32-19(4)28;/h9-10,13,22-24H,1,3,8,11-12,14-16H2,2,4-7H3,(H,30,31);/q;+1/p-1/b10-9+,21-13+;/t22-,23?,24-,26+,27+;/m1./s1
InChIKeyOCNMNDADJFWNFD-YWLJWRNNSA-M
XLogP0.66
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate with MolForge

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Related Compounds

(E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid
CID 25054090
[(1R,2R,4aR,5R)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 86578441
potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate
CID 163331249
(E)-3-[(1R,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
CID 163034850
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
CID 139588219
2-[(1R,4bR,7S,8aR,10aS)-7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 156580536
[(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
methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162897016
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101199246
(1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(1Z,3Z)-3-methyl-5-oxopenta-1,3-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10781700

Frequently Asked Questions

What is the IUPAC name of potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate?
The IUPAC name of potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate (CID 25057995) is potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate.
What is the SMILES notation for potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate?
The canonical SMILES for potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate is C=C(C)OC[C@@]1(C)C2CCC(=C)[C@@H](/C=C/C(=C\COC(C)=O)C(=O)[O-])[C@]2(C)CC[C@H]1OC(C)=O.[K+].
What is the InChIKey of potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate?
The InChIKey is OCNMNDADJFWNFD-YWLJWRNNSA-M. The full InChI is InChI=1S/C27H38O7.K/c1-17(2)33-16-27(7)23-11-8-18(3)22(26(23,6)14-12-24(27)34-20(5)29)10-9-21(25(30)31)13-15-32-19(4)28;/h9-10,13,22-24H,1,3,8,11-12,14-16H2,2,4-7H3,(H,30,31);/q;+1/p-1/b10-9+,21-13+;/t22-,23?,24-,26+,27+;/m1./s1.
What are the key properties of potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate?
potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate has a molecular weight of 512.68 g/mol, XLogP of 0.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-2-[(E)-2-[(1R,5R,6R,8aR)-6-acetyloxy-5,8a-dimethyl-2-methylidene-5-(prop-1-en-2-yloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoate is sourced from PubChem (CID 25057995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).