[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate

C25H38O7 — CID 162992683

IUPAC[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@@H]2O
InChIInChI=1S/C25H38O7/c1-9-14(5)21(27)30-16-11-23(7)19(32-23)20(31-22(28)15(6)10-2)24(8)17(26)12-25(29,13(3)4)18(16)24/h9-10,13,16-20,26,29H,11-12H2,1-8H3/t16-,17-,18+,19+,20-,23-,24+,25+/m0/s1
InChIKeyUOXMDDHNODVBCV-MJLVUYKYSA-N
MW450.57 g/mol
LogP3.08
Rot. Bonds5

About [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate

[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate (PubChem CID 162992683) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
PubChem CID162992683
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@@H]2O
InChIInChI=1S/C25H38O7/c1-9-14(5)21(27)30-16-11-23(7)19(32-23)20(31-22(28)15(6)10-2)24(8)17(26)12-25(29,13(3)4)18(16)24/h9-10,13,16-20,26,29H,11-12H2,1-8H3/t16-,17-,18+,19+,20-,23-,24+,25+/m0/s1
InChIKeyUOXMDDHNODVBCV-MJLVUYKYSA-N
XLogP3.08
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1aS,2R,2aS,5R,5aS,6S,7aR)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (E)-2-methylbut-2-enoate
CID 11914940
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
CID 73256998
[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
CID 162998773
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-hydroxy-2-methylbutanoate
CID 46850518
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 162892315
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 14021443
[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate
CID 163041294
(3-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 4-methoxybenzoate
CID 163037606
[(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099940
[(1R,2S,7R,9R,11S,12R,14R)-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
CID 118701541
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6,7-trimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 146116175

Frequently Asked Questions

What is the IUPAC name of [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate (CID 162992683) is [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@@H]2O.
What is the InChIKey of [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
The InChIKey is UOXMDDHNODVBCV-MJLVUYKYSA-N. The full InChI is InChI=1S/C25H38O7/c1-9-14(5)21(27)30-16-11-23(7)19(32-23)20(31-22(28)15(6)10-2)24(8)17(26)12-25(29,13(3)4)18(16)24/h9-10,13,16-20,26,29H,11-12H2,1-8H3/t16-,17-,18+,19+,20-,23-,24+,25+/m0/s1.
What are the key properties of [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate has a molecular weight of 450.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162992683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).