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

C20H30O5 — CID 101243404

IUPACethyl (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
SMILESCCOC(=O)C1=C(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC1
InChIInChI=1S/C20H30O5/c1-7-23-18(22)12-8-9-20(6)13(10-14(12)21)16-17(15(20)11(2)3)25-19(4,5)24-16/h10-11,15-17,21H,7-9H2,1-6H3/t15-,16+,17-,20-/m0/s1
InChIKeyBKTOGYZYOLYBLU-CLWJZODNSA-N
MW350.46 g/mol
LogP3.89
Rot. Bonds3

About 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

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 (PubChem CID 101243404) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101243404
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC1
InChIInChI=1S/C20H30O5/c1-7-23-18(22)12-8-9-20(6)13(10-14(12)21)16-17(15(20)11(2)3)25-19(4,5)24-16/h10-11,15-17,21H,7-9H2,1-6H3/t15-,16+,17-,20-/m0/s1
InChIKeyBKTOGYZYOLYBLU-CLWJZODNSA-N
XLogP3.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC1.
What is the InChIKey of 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?
The InChIKey is BKTOGYZYOLYBLU-CLWJZODNSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-23-18(22)12-8-9-20(6)13(10-14(12)21)16-17(15(20)11(2)3)25-19(4,5)24-16/h10-11,15-17,21H,7-9H2,1-6H3/t15-,16+,17-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101243404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).