dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate

C23H36O7 — CID 102217379

IUPACdimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
SMILESCOC(=O)C(=CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)C[C@@]1(C)OC(C)=O)C(=O)OC
InChIInChI=1S/C23H36O7/c1-14(24)30-23(5)13-16(25)18-21(2,3)11-8-12-22(18,4)17(23)10-9-15(19(26)28-6)20(27)29-7/h9,16-18,25H,8,10-13H2,1-7H3/t16-,17+,18-,22+,23+/m0/s1
InChIKeyKMOFDYAWJJTEKR-BRZWXCIUSA-N
MW424.53 g/mol
LogP3.18
Rot. Bonds5

About dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate

dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate (PubChem CID 102217379) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
PubChem CID102217379
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Namedimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
SMILESCOC(=O)C(=CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)C[C@@]1(C)OC(C)=O)C(=O)OC
InChIInChI=1S/C23H36O7/c1-14(24)30-23(5)13-16(25)18-21(2,3)11-8-12-22(18,4)17(23)10-9-15(19(26)28-6)20(27)29-7/h9,16-18,25H,8,10-13H2,1-7H3/t16-,17+,18-,22+,23+/m0/s1
InChIKeyKMOFDYAWJJTEKR-BRZWXCIUSA-N
XLogP3.18
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate with MolForge

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Related Compounds

[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 15481336
(1S,3R,4R,4aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
CID 101113600
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 4995573
3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
CID 102594528
(4aS,8aS,10R)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-8a,10-diol
CID 144526385
methyl (E)-4-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
CID 162926987
dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate
CID 123534338
(1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
CID 163011849
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891
(3aS,5S,5aS,9aS,9bR)-3a-(hydroxymethyl)-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 101113599
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate?
The IUPAC name of dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate (CID 102217379) is dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate is COC(=O)C(=CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)C[C@@]1(C)OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate?
The InChIKey is KMOFDYAWJJTEKR-BRZWXCIUSA-N. The full InChI is InChI=1S/C23H36O7/c1-14(24)30-23(5)13-16(25)18-21(2,3)11-8-12-22(18,4)17(23)10-9-15(19(26)28-6)20(27)29-7/h9,16-18,25H,8,10-13H2,1-7H3/t16-,17+,18-,22+,23+/m0/s1.
What are the key properties of dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate?
dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate has a molecular weight of 424.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate is sourced from PubChem (CID 102217379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).