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

C23H34O5 — CID 101243406

IUPACethyl (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
SMILESC=CC[C@]1(C(=O)OCC)CC[C@@]2(C)C(=CC1=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C23H34O5/c1-8-10-23(20(25)26-9-2)12-11-22(7)15(13-16(23)24)18-19(17(22)14(3)4)28-21(5,6)27-18/h8,13-14,17-19H,1,9-12H2,2-7H3/t17-,18+,19-,22-,23-/m0/s1
InChIKeyNPDOONKJYIKDOC-GCAMRICFSA-N
MW390.52 g/mol
LogP4.21
Rot. Bonds5

About 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

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 (PubChem CID 101243406) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101243406
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Nameethyl (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
SMILESC=CC[C@]1(C(=O)OCC)CC[C@@]2(C)C(=CC1=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C23H34O5/c1-8-10-23(20(25)26-9-2)12-11-22(7)15(13-16(23)24)18-19(17(22)14(3)4)28-21(5,6)27-18/h8,13-14,17-19H,1,9-12H2,2-7H3/t17-,18+,19-,22-,23-/m0/s1
InChIKeyNPDOONKJYIKDOC-GCAMRICFSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@]1(C(=O)OCC)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 (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?
The InChIKey is NPDOONKJYIKDOC-GCAMRICFSA-N. The full InChI is InChI=1S/C23H34O5/c1-8-10-23(20(25)26-9-2)12-11-22(7)15(13-16(23)24)18-19(17(22)14(3)4)28-21(5,6)27-18/h8,13-14,17-19H,1,9-12H2,2-7H3/t17-,18+,19-,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101243406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).