ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate

C25H38O6 — CID 11611811

IUPACethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CC[C@@]1(C)CC[C@@]2(C)C(=CC1=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C25H38O6/c1-8-29-19(28)13-16(26)9-10-24(6)11-12-25(7)17(14-18(24)27)21-22(20(25)15(2)3)31-23(4,5)30-21/h14-15,20-22H,8-13H2,1-7H3/t20-,21+,22-,24-,25-/m0/s1
InChIKeySZHRUNJESMPUCS-ANRPBIDPSA-N
MW434.57 g/mol
LogP4.40
Rot. Bonds7

About ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate

ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate (PubChem CID 11611811) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate
PubChem CID11611811
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Nameethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CC[C@@]1(C)CC[C@@]2(C)C(=CC1=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C25H38O6/c1-8-29-19(28)13-16(26)9-10-24(6)11-12-25(7)17(14-18(24)27)21-22(20(25)15(2)3)31-23(4,5)30-21/h14-15,20-22H,8-13H2,1-7H3/t20-,21+,22-,24-,25-/m0/s1
InChIKeySZHRUNJESMPUCS-ANRPBIDPSA-N
XLogP4.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate with MolForge

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Related Compounds

(3aR,8aR,9R,9aS)-2,2,8a-trimethyl-9-propan-2-yl-3a,6,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-5-one
CID 11208205
ethyl (3aR,6S,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 11462669
ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate
CID 11575273
methyl (3aS,8aS,9S,9aR)-5-hydroxy-2,2,8a-trimethyl-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 134879329
methyl (3aS,6R,8aS,9S,9aR)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 134932849
ethyl (1R,4E,10E,12R,16S,17R)-1,4,8,14,14-pentamethyl-9-oxo-17-propan-2-yl-13,15-dioxatricyclo[9.6.0.012,16]heptadeca-4,10-diene-6-carboxylate
CID 11224251
ethyl (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 11315748
(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde
CID 11428444
ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate
CID 11541236
ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate
CID 11697830
tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate
CID 46915611
tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate
CID 46915612

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate?
The IUPAC name of ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate (CID 11611811) is ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate.
What is the SMILES notation for ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate?
The canonical SMILES for ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate is CCOC(=O)CC(=O)CC[C@@]1(C)CC[C@@]2(C)C(=CC1=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C.
What is the InChIKey of ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate?
The InChIKey is SZHRUNJESMPUCS-ANRPBIDPSA-N. The full InChI is InChI=1S/C25H38O6/c1-8-29-19(28)13-16(26)9-10-24(6)11-12-25(7)17(14-18(24)27)21-22(20(25)15(2)3)31-23(4,5)30-21/h14-15,20-22H,8-13H2,1-7H3/t20-,21+,22-,24-,25-/m0/s1.
What are the key properties of ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate?
ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate has a molecular weight of 434.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate is sourced from PubChem (CID 11611811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).