(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one

C27H48O4Si — CID 140808403

IUPAC(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESCCC/C=C\CCCC[C@@]12OC(C)(C)O[C@@H]1C(O[Si](C(C)C)(C(C)C)C(C)C)C=CC2=O
InChIInChI=1S/C27H48O4Si/c1-10-11-12-13-14-15-16-19-27-24(28)18-17-23(25(27)29-26(8,9)31-27)30-32(20(2)3,21(4)5)22(6)7/h12-13,17-18,20-23,25H,10-11,14-16,19H2,1-9H3/b13-12-/t23?,25-,27+/m1/s1
InChIKeyMMXJTTAKYJCVOX-LHTBTXQKSA-N
MW464.76 g/mol
LogP7.49
Rot. Bonds12

About (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one

(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (PubChem CID 140808403) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
PubChem CID140808403
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESCCC/C=C\CCCC[C@@]12OC(C)(C)O[C@@H]1C(O[Si](C(C)C)(C(C)C)C(C)C)C=CC2=O
InChIInChI=1S/C27H48O4Si/c1-10-11-12-13-14-15-16-19-27-24(28)18-17-23(25(27)29-26(8,9)31-27)30-32(20(2)3,21(4)5)22(6)7/h12-13,17-18,20-23,25H,10-11,14-16,19H2,1-9H3/b13-12-/t23?,25-,27+/m1/s1
InChIKeyMMXJTTAKYJCVOX-LHTBTXQKSA-N
XLogP7.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808402
(3aR,7S,7aR)-3a-[(Z)-heptadec-8-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808412
(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one
CID 14430704
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 23629598
(3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one
CID 122227968
5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal
CID 140808405
(3aR,7aR)-3a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808406
(3aR,7S,7aR)-3a-[(Z)-hexadec-8-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808407
(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808410
(3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140958187

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (CID 140808403) is (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one is CCC/C=C\CCCC[C@@]12OC(C)(C)O[C@@H]1C(O[Si](C(C)C)(C(C)C)C(C)C)C=CC2=O.
What is the InChIKey of (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The InChIKey is MMXJTTAKYJCVOX-LHTBTXQKSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-10-11-12-13-14-15-16-19-27-24(28)18-17-23(25(27)29-26(8,9)31-27)30-32(20(2)3,21(4)5)22(6)7/h12-13,17-18,20-23,25H,10-11,14-16,19H2,1-9H3/b13-12-/t23?,25-,27+/m1/s1.
What are the key properties of (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one has a molecular weight of 464.76 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 140808403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).