(3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one

C32H52O6Si2 — CID 71479464

IUPAC(3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
SMILESCCC[C@]12OC(C)(C)O[C@H]1[C@H](OCc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)[C@]12O[Si](C)(C)C
InChIInChI=1S/C32H52O6Si2/c1-12-21-31-28(35-30(5,6)37-31)27(34-22-23-17-14-13-15-18-23)26(36-40(10,11)29(2,3)4)24-19-16-20-25(33)32(24,31)38-39(7,8)9/h13-18,20,24,26-28H,12,19,21-22H2,1-11H3/t24-,26+,27-,28+,31+,32-/m1/s1
InChIKeyMZZZVFKGYRDTFY-GZDHRZRNSA-N
MW588.93 g/mol
LogP7.40
Rot. Bonds9

About (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one

(3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one (PubChem CID 71479464) has the molecular formula C32H52O6Si2 and a molecular weight of 588.93 g/mol. Its IUPAC name is (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one.

Molecular Properties

Compound Name(3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
PubChem CID71479464
Molecular FormulaC32H52O6Si2
Molecular Weight588.93 g/mol
Exact Mass588.33
IUPAC Name(3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
SMILESCCC[C@]12OC(C)(C)O[C@H]1[C@H](OCc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)[C@]12O[Si](C)(C)C
InChIInChI=1S/C32H52O6Si2/c1-12-21-31-28(35-30(5,6)37-31)27(34-22-23-17-14-13-15-18-23)26(36-40(10,11)29(2,3)4)24-19-16-20-25(33)32(24,31)38-39(7,8)9/h13-18,20,24,26-28H,12,19,21-22H2,1-11H3/t24-,26+,27-,28+,31+,32-/m1/s1
InChIKeyMZZZVFKGYRDTFY-GZDHRZRNSA-N
XLogP7.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
The IUPAC name of (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one (CID 71479464) is (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one.
What is the SMILES notation for (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
The canonical SMILES for (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one is CCC[C@]12OC(C)(C)O[C@H]1[C@H](OCc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)[C@]12O[Si](C)(C)C.
What is the InChIKey of (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
The InChIKey is MZZZVFKGYRDTFY-GZDHRZRNSA-N. The full InChI is InChI=1S/C32H52O6Si2/c1-12-21-31-28(35-30(5,6)37-31)27(34-22-23-17-14-13-15-18-23)26(36-40(10,11)29(2,3)4)24-19-16-20-25(33)32(24,31)38-39(7,8)9/h13-18,20,24,26-28H,12,19,21-22H2,1-11H3/t24-,26+,27-,28+,31+,32-/m1/s1.
What are the key properties of (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
(3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one has a molecular weight of 588.93 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one is sourced from PubChem (CID 71479464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).