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

C29H44O6Si — CID 56934689

IUPAC(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-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
InChIInChI=1S/C29H44O6Si/c1-9-18-28-25(33-27(5,6)35-28)24(32-19-20-14-11-10-12-15-20)23(34-36(7,8)26(2,3)4)21-16-13-17-22(30)29(21,28)31/h10-15,17,21,23-25,31H,9,16,18-19H2,1-8H3/t21-,23+,24-,25+,28+,29-/m0/s1
InChIKeyARCKEUQDNQCTHU-LLBZMFNPSA-N
MW516.75 g/mol
LogP5.54
Rot. Bonds7

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

(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one (PubChem CID 56934689) has the molecular formula C29H44O6Si and a molecular weight of 516.75 g/mol. Its IUPAC name is (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one.

Molecular Properties

Compound Name(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
PubChem CID56934689
Molecular FormulaC29H44O6Si
Molecular Weight516.75 g/mol
Exact Mass516.29
IUPAC Name(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-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
InChIInChI=1S/C29H44O6Si/c1-9-18-28-25(33-27(5,6)35-28)24(32-19-20-14-11-10-12-15-20)23(34-36(7,8)26(2,3)4)21-16-13-17-22(30)29(21,28)31/h10-15,17,21,23-25,31H,9,16,18-19H2,1-8H3/t21-,23+,24-,25+,28+,29-/m0/s1
InChIKeyARCKEUQDNQCTHU-LLBZMFNPSA-N
XLogP5.54
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-6H-2,8b-epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one
CID 119454
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 73348814
[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-1-phenylmethoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-3,8-dien-8-yl]methyl benzoate
CID 44430073
[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-1-phenylmethoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-3,8-dien-8-yl]methyl 2-phenylacetate
CID 44430074
[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-1-phenylmethoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-3,8-dien-8-yl]methyl 3-phenylpropanoate
CID 44430075
[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-1-phenylmethoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-3,8-dien-8-yl]methyl (E)-3-phenylprop-2-enoate
CID 44430076
[(1R,2R,6S,7R,8S,9S,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-[(1E,3E)-nona-1,3-dienyl]-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate
CID 156010012
(3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-phenyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
CID 442018
Orthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3ah)-one
CID 571311
Phyllaemblic Acid Methy Ester
CID 45268813
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 2-methylpropanoate
CID 156012904
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] butanoate
CID 156014632

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
The IUPAC name of (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one (CID 56934689) is (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one.
What is the SMILES notation for (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
The canonical SMILES for (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-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.
What is the InChIKey of (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
The InChIKey is ARCKEUQDNQCTHU-LLBZMFNPSA-N. The full InChI is InChI=1S/C29H44O6Si/c1-9-18-28-25(33-27(5,6)35-28)24(32-19-20-14-11-10-12-15-20)23(34-36(7,8)26(2,3)4)21-16-13-17-22(30)29(21,28)31/h10-15,17,21,23-25,31H,9,16,18-19H2,1-8H3/t21-,23+,24-,25+,28+,29-/m0/s1.
What are the key properties of (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one?
(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one has a molecular weight of 516.75 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one is sourced from PubChem (CID 56934689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).