ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate

C26H40O5 — CID 11154725

IUPACethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate
SMILESC=C(C)[C@]1(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC[C@]1(C)/C=C/C(=O)OCC
InChIInChI=1S/C26H40O5/c1-10-29-19(27)11-12-24(8)13-14-25(9)18(15-26(24,28)17(4)5)21-22(20(25)16(2)3)31-23(6,7)30-21/h11-12,15-16,20-22,28H,4,10,13-14H2,1-3,5-9H3/b12-11+/t20-,21+,22-,24-,25-,26+/m0/s1
InChIKeyBNMCSDAUBOLHNN-WXXALIRASA-N
MW432.60 g/mol
LogP4.95
Rot. Bonds5

About ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate

ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate (PubChem CID 11154725) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate
PubChem CID11154725
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Nameethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate
SMILESC=C(C)[C@]1(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC[C@]1(C)/C=C/C(=O)OCC
InChIInChI=1S/C26H40O5/c1-10-29-19(27)11-12-24(8)13-14-25(9)18(15-26(24,28)17(4)5)21-22(20(25)16(2)3)31-23(6,7)30-21/h11-12,15-16,20-22,28H,4,10,13-14H2,1-3,5-9H3/b12-11+/t20-,21+,22-,24-,25-,26+/m0/s1
InChIKeyBNMCSDAUBOLHNN-WXXALIRASA-N
XLogP4.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate (CID 11154725) is ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate is C=C(C)[C@]1(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC[C@]1(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate?
The InChIKey is BNMCSDAUBOLHNN-WXXALIRASA-N. The full InChI is InChI=1S/C26H40O5/c1-10-29-19(27)11-12-24(8)13-14-25(9)18(15-26(24,28)17(4)5)21-22(20(25)16(2)3)31-23(6,7)30-21/h11-12,15-16,20-22,28H,4,10,13-14H2,1-3,5-9H3/b12-11+/t20-,21+,22-,24-,25-,26+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate has a molecular weight of 432.60 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,5R,6R,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]dioxol-6-yl]prop-2-enoate is sourced from PubChem (CID 11154725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).