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

C20H30O5 — CID 134932849

IUPACmethyl (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
SMILESCOC(=O)[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/C20H30O5/c1-11(2)14-16-15(24-18(3,4)25-16)12-10-13(21)20(6,17(22)23-7)9-8-19(12,14)5/h10-11,14-16H,8-9H2,1-7H3/t14-,15+,16-,19-,20-/m1/s1
InChIKeyFTBPFDYSGHYCNN-KMJHBWPFSA-N
MW350.46 g/mol
LogP3.27
Rot. Bonds2

About 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

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 (PubChem CID 134932849) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134932849
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl (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
SMILESCOC(=O)[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/C20H30O5/c1-11(2)14-16-15(24-18(3,4)25-16)12-10-13(21)20(6,17(22)23-7)9-8-19(12,14)5/h10-11,14-16H,8-9H2,1-7H3/t14-,15+,16-,19-,20-/m1/s1
InChIKeyFTBPFDYSGHYCNN-KMJHBWPFSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
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
Fygndvomsliige-sqjlccansa-
CID 21762287
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[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 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?
The InChIKey is FTBPFDYSGHYCNN-KMJHBWPFSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)14-16-15(24-18(3,4)25-16)12-10-13(21)20(6,17(22)23-7)9-8-19(12,14)5/h10-11,14-16H,8-9H2,1-7H3/t14-,15+,16-,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 350.46 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134932849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).