(2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol

C26H40O3Si — CID 11189574

IUPAC(2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESC=CC[C@@H]1C=C[C@@H]2O[C@H](C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C=C[C@H]2O1
InChIInChI=1S/C26H40O3Si/c1-8-12-22-14-16-26-25(28-22)17-15-23(27)24(29-26)13-10-9-11-18-30(19(2)3,20(4)5)21(6)7/h8-10,14-17,19-27H,1,12-13H2,2-7H3/b10-9-/t22-,23-,24-,25-,26+/m1/s1
InChIKeyDNPFUPGVKASKOM-VDZLFDDYSA-N
MW428.69 g/mol
LogP5.74
Rot. Bonds7

About (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol

(2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol (PubChem CID 11189574) has the molecular formula C26H40O3Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol.

Molecular Properties

Compound Name(2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol
PubChem CID11189574
Molecular FormulaC26H40O3Si
Molecular Weight428.69 g/mol
Exact Mass428.27
IUPAC Name(2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESC=CC[C@@H]1C=C[C@@H]2O[C@H](C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C=C[C@H]2O1
InChIInChI=1S/C26H40O3Si/c1-8-12-22-14-16-26-25(28-22)17-15-23(27)24(29-26)13-10-9-11-18-30(19(2)3,20(4)5)21(6)7/h8-10,14-17,19-27H,1,12-13H2,2-7H3/b10-9-/t22-,23-,24-,25-,26+/m1/s1
InChIKeyDNPFUPGVKASKOM-VDZLFDDYSA-N
XLogP5.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The IUPAC name of (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol (CID 11189574) is (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol.
What is the SMILES notation for (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The canonical SMILES for (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol is C=CC[C@@H]1C=C[C@@H]2O[C@H](C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C=C[C@H]2O1.
What is the InChIKey of (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The InChIKey is DNPFUPGVKASKOM-VDZLFDDYSA-N. The full InChI is InChI=1S/C26H40O3Si/c1-8-12-22-14-16-26-25(28-22)17-15-23(27)24(29-26)13-10-9-11-18-30(19(2)3,20(4)5)21(6)7/h8-10,14-17,19-27H,1,12-13H2,2-7H3/b10-9-/t22-,23-,24-,25-,26+/m1/s1.
What are the key properties of (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol?
(2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol has a molecular weight of 428.69 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6R,7R,9aR)-2-prop-2-enyl-6-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-4a,6,7,9a-tetrahydro-2H-pyrano[3,2-b]oxepin-7-ol is sourced from PubChem (CID 11189574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).