[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate

C25H36O6 — CID 23260801

IUPAC[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)C(=O)C[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C25H36O6/c1-9-16(6)22(27)30-18-11-15(5)12-20(31-23(28)17(7)10-2)24(8)19(26)13-25(29,14(3)4)21(18)24/h9-10,12,14,18,20-21,29H,11,13H2,1-8H3/b16-9-,17-10-/t18-,20+,21+,24+,25+/m0/s1
InChIKeyNDXZCKSKDSISHV-ZJZOBJSBSA-N
MW432.56 g/mol
LogP4.07
Rot. Bonds5

About [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate

[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 23260801) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID23260801
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)C(=O)C[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C25H36O6/c1-9-16(6)22(27)30-18-11-15(5)12-20(31-23(28)17(7)10-2)24(8)19(26)13-25(29,14(3)4)21(18)24/h9-10,12,14,18,20-21,29H,11,13H2,1-8H3/b16-9-,17-10-/t18-,20+,21+,24+,25+/m0/s1
InChIKeyNDXZCKSKDSISHV-ZJZOBJSBSA-N
XLogP4.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

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CID 131751697
(-)-Gaillardin
CID 267247
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(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 56839381
[(3aR,4S,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137654746
Tricholomalide C
CID 9997897
Tricholomalide B
CID 11473506
(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide
CID 54669753
(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
CID 54671716
2Alpha-Acetoxy-4Alpha,6Alpha-Dihydroxy-1Beta,5Alphah-Guai-9(10),11(13)-Dien-12,8Alpha-Olide
CID 54671718
Arnifolin
CID 44559333

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate (CID 23260801) is [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)C(=O)C[C@@](O)(C(C)C)[C@H]12.
What is the InChIKey of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is NDXZCKSKDSISHV-ZJZOBJSBSA-N. The full InChI is InChI=1S/C25H36O6/c1-9-16(6)22(27)30-18-11-15(5)12-20(31-23(28)17(7)10-2)24(8)19(26)13-25(29,14(3)4)21(18)24/h9-10,12,14,18,20-21,29H,11,13H2,1-8H3/b16-9-,17-10-/t18-,20+,21+,24+,25+/m0/s1.
What are the key properties of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 23260801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).