(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol

C28H52O6Si — CID 140808404

IUPAC(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol
SMILESCOC(CCCCC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]2O)OC
InChIInChI=1S/C28H52O6Si/c1-20(2)35(21(3)4,22(5)6)33-23-17-18-24(29)28(26(23)32-27(7,8)34-28)19-15-13-11-12-14-16-25(30-9)31-10/h15,17-26,29H,11-14,16H2,1-10H3/b19-15-/t23-,24+,26+,28-/m0/s1
InChIKeyPLPHKTLVPYNTBU-QKIJVTHQSA-N
MW512.80 g/mol
LogP6.49
Rot. Bonds14

About (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol

(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol (PubChem CID 140808404) has the molecular formula C28H52O6Si and a molecular weight of 512.80 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol
PubChem CID140808404
Molecular FormulaC28H52O6Si
Molecular Weight512.80 g/mol
Exact Mass512.35
IUPAC Name(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol
SMILESCOC(CCCCC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]2O)OC
InChIInChI=1S/C28H52O6Si/c1-20(2)35(21(3)4,22(5)6)33-23-17-18-24(29)28(26(23)32-27(7,8)34-28)19-15-13-11-12-14-16-25(30-9)31-10/h15,17-26,29H,11-14,16H2,1-10H3/b19-15-/t23-,24+,26+,28-/m0/s1
InChIKeyPLPHKTLVPYNTBU-QKIJVTHQSA-N
XLogP6.49
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.80
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol (CID 140808404) is (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol is COC(CCCCC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]2O)OC.
What is the InChIKey of (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol?
The InChIKey is PLPHKTLVPYNTBU-QKIJVTHQSA-N. The full InChI is InChI=1S/C28H52O6Si/c1-20(2)35(21(3)4,22(5)6)33-23-17-18-24(29)28(26(23)32-27(7,8)34-28)19-15-13-11-12-14-16-25(30-9)31-10/h15,17-26,29H,11-14,16H2,1-10H3/b19-15-/t23-,24+,26+,28-/m0/s1.
What are the key properties of (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol?
(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol has a molecular weight of 512.80 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol is sourced from PubChem (CID 140808404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).