(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol

C38H61NO5Si — CID 140700059

IUPAC(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol
SMILESC=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H61NO5Si/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3/t27-,28+,29-,30?,31+,34?,35-,36-,38-/m1/s1
InChIKeyMFJMQRUXTMCIHV-DKQZLVOYSA-N
MW639.99 g/mol
LogP6.00
Rot. Bonds15

About (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol

(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol (PubChem CID 140700059) has the molecular formula C38H61NO5Si and a molecular weight of 639.99 g/mol. Its IUPAC name is (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol.

Molecular Properties

Compound Name(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol
PubChem CID140700059
Molecular FormulaC38H61NO5Si
Molecular Weight639.99 g/mol
Exact Mass639.43
IUPAC Name(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol
SMILESC=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H61NO5Si/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3/t27-,28+,29-,30?,31+,34?,35-,36-,38-/m1/s1
InChIKeyMFJMQRUXTMCIHV-DKQZLVOYSA-N
XLogP6.00
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.99
LogP ≤ 56.00
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 (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol?
The IUPAC name of (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol (CID 140700059) is (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol.
What is the SMILES notation for (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol?
The canonical SMILES for (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol is C=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol?
The InChIKey is MFJMQRUXTMCIHV-DKQZLVOYSA-N. The full InChI is InChI=1S/C38H61NO5Si/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3/t27-,28+,29-,30?,31+,34?,35-,36-,38-/m1/s1.
What are the key properties of (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol?
(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol has a molecular weight of 639.99 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol is sourced from PubChem (CID 140700059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).