[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane

C42H82O7Si — CID 68952526

IUPAC[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1OCC[C@@H](CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H82O7Si/c1-11-14-16-18-20-22-23-25-27-29-35(49-50(9,10)41(4,5)6)30-33-44-39-38(43-32-28-26-24-21-19-17-15-12-2)37-36(34-46-42(7,8)48-37)47-40(39)45-31-13-3/h13,35-40H,3,11-12,14-34H2,1-2,4-10H3/t35-,36-,37-,38+,39-,40+/m1/s1
InChIKeyBRHBWMJBSKTYGN-LDMQKEMSSA-N
MW727.20 g/mol
LogP11.68
Rot. Bonds29

About [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane

[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 68952526) has the molecular formula C42H82O7Si and a molecular weight of 727.20 g/mol. Its IUPAC name is [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID68952526
Molecular FormulaC42H82O7Si
Molecular Weight727.20 g/mol
Exact Mass726.58
IUPAC Name[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1OCC[C@@H](CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H82O7Si/c1-11-14-16-18-20-22-23-25-27-29-35(49-50(9,10)41(4,5)6)30-33-44-39-38(43-32-28-26-24-21-19-17-15-12-2)37-36(34-46-42(7,8)48-37)47-40(39)45-31-13-3/h13,35-40H,3,11-12,14-34H2,1-2,4-10H3/t35-,36-,37-,38+,39-,40+/m1/s1
InChIKeyBRHBWMJBSKTYGN-LDMQKEMSSA-N
XLogP11.68
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.20
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane (CID 68952526) is [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane is C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1OCC[C@@H](CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is BRHBWMJBSKTYGN-LDMQKEMSSA-N. The full InChI is InChI=1S/C42H82O7Si/c1-11-14-16-18-20-22-23-25-27-29-35(49-50(9,10)41(4,5)6)30-33-44-39-38(43-32-28-26-24-21-19-17-15-12-2)37-36(34-46-42(7,8)48-37)47-40(39)45-31-13-3/h13,35-40H,3,11-12,14-34H2,1-2,4-10H3/t35-,36-,37-,38+,39-,40+/m1/s1.
What are the key properties of [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane?
[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 727.20 g/mol, XLogP of 11.68, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 68952526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).