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

C26H40O5 — CID 11224251

IUPACethyl (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
SMILESCCOC(=O)C1/C=C(\C)CC[C@@]2(C)/C(=C\C(=O)C(C)C1)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C26H40O5/c1-9-29-24(28)18-12-16(4)10-11-26(8)19(14-20(27)17(5)13-18)22-23(21(26)15(2)3)31-25(6,7)30-22/h12,14-15,17-18,21-23H,9-11,13H2,1-8H3/b16-12+,19-14-/t17?,18?,21-,22+,23-,26-/m0/s1
InChIKeyCMHXASDBZPHLQJ-ZLMGELNMSA-N
MW432.60 g/mol
LogP5.24
Rot. Bonds3

About 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

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 (PubChem CID 11224251) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11224251
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Nameethyl (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
SMILESCCOC(=O)C1/C=C(\C)CC[C@@]2(C)/C(=C\C(=O)C(C)C1)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C26H40O5/c1-9-29-24(28)18-12-16(4)10-11-26(8)19(14-20(27)17(5)13-18)22-23(21(26)15(2)3)31-25(6,7)30-22/h12,14-15,17-18,21-23H,9-11,13H2,1-8H3/b16-12+,19-14-/t17?,18?,21-,22+,23-,26-/m0/s1
InChIKeyCMHXASDBZPHLQJ-ZLMGELNMSA-N
XLogP5.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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 (3aR,8aR,9R,9aS)-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 101243404
ethyl (3aR,6R,8aR,9R,9aS)-2,2,8a-trimethyl-5-oxo-9-propan-2-yl-6-prop-2-enyl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 101243406
ethyl (1R,4Z,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 101750459
(1R,4Z,8S,10E,12R,16S,17R)-1,4,8,14,14-pentamethyl-17-propan-2-yl-13,15-dioxatricyclo[9.6.0.012,16]heptadeca-4,10-dien-9-one
CID 101750463
(1R,4Z,8R,10E,12R,16S,17R)-1,4,8,14,14-pentamethyl-17-propan-2-yl-13,15-dioxatricyclo[9.6.0.012,16]heptadeca-4,10-dien-9-one
CID 101750464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1/C=C(\C)CC[C@@]2(C)/C(=C\C(=O)C(C)C1)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C.
What is the InChIKey of 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?
The InChIKey is CMHXASDBZPHLQJ-ZLMGELNMSA-N. The full InChI is InChI=1S/C26H40O5/c1-9-29-24(28)18-12-16(4)10-11-26(8)19(14-20(27)17(5)13-18)22-23(21(26)15(2)3)31-25(6,7)30-22/h12,14-15,17-18,21-23H,9-11,13H2,1-8H3/b16-12+,19-14-/t17?,18?,21-,22+,23-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.60 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11224251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).