(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol

C31H62O6Si — CID 134971558

IUPAC(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol
SMILESC=C(C)[C@H](C)C[C@H](C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H62O6Si/c1-19(2)24(11)15-26(37-38(21(5)6,22(7)8)23(9)10)17-28(32)29(33)30(35-20(3)4)25(12)16-27-18-34-31(13,14)36-27/h20-30,32-33H,1,15-18H2,2-14H3/t24-,25-,26-,27-,28+,29+,30+/m1/s1
InChIKeyUOVQVTMWNKUEFH-NZSNKUITSA-N
MW558.92 g/mol
LogP7.23
Rot. Bonds17

About (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol

(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol (PubChem CID 134971558) has the molecular formula C31H62O6Si and a molecular weight of 558.92 g/mol. Its IUPAC name is (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol
PubChem CID134971558
Molecular FormulaC31H62O6Si
Molecular Weight558.92 g/mol
Exact Mass558.43
IUPAC Name(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol
SMILESC=C(C)[C@H](C)C[C@H](C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H62O6Si/c1-19(2)24(11)15-26(37-38(21(5)6,22(7)8)23(9)10)17-28(32)29(33)30(35-20(3)4)25(12)16-27-18-34-31(13,14)36-27/h20-30,32-33H,1,15-18H2,2-14H3/t24-,25-,26-,27-,28+,29+,30+/m1/s1
InChIKeyUOVQVTMWNKUEFH-NZSNKUITSA-N
XLogP7.23
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.92
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-2-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 11039463
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 11123792
(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-ethenyloxolan-3-ol
CID 11268781
(2R,5E)-2-[(2S,5S)-5-[(2R)-2-hydroxy-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxolan-2-yl]-6,10-dimethylundeca-5,9-dien-2-ol
CID 23631118
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-4-methylpentan-1-ol
CID 53248148
(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 53473906
(1S,2S,3S,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 53473909
1-[(4S,5S)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841869
1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841998
(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol
CID 134971557
(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol
CID 135021778
(2R,3S,4R,5R,6R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 135054268

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol?
The IUPAC name of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol (CID 134971558) is (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol.
What is the SMILES notation for (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol?
The canonical SMILES for (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol is C=C(C)[C@H](C)C[C@H](C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol?
The InChIKey is UOVQVTMWNKUEFH-NZSNKUITSA-N. The full InChI is InChI=1S/C31H62O6Si/c1-19(2)24(11)15-26(37-38(21(5)6,22(7)8)23(9)10)17-28(32)29(33)30(35-20(3)4)25(12)16-27-18-34-31(13,14)36-27/h20-30,32-33H,1,15-18H2,2-14H3/t24-,25-,26-,27-,28+,29+,30+/m1/s1.
What are the key properties of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol?
(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol has a molecular weight of 558.92 g/mol, XLogP of 7.23, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol is sourced from PubChem (CID 134971558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).