1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one

C31H42O6Si — CID 70903446

IUPAC1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one
SMILESCO[C@H]1C=C[C@@H](CC2OCCO2)O[C@@H]1CCCC(=O)CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O6Si/c1-31(2,38(33,26-12-6-4-7-13-26)27-14-8-5-9-15-27)20-19-24(32)11-10-16-29-28(34-3)18-17-25(37-29)23-30-35-21-22-36-30/h4-9,12-15,17-18,25,28-30,33H,10-11,16,19-23H2,1-3H3/t25-,28-,29+/m0/s1
InChIKeyHPCHSHYAUCZREQ-OWPQXHQJSA-N
MW538.76 g/mol
LogP4.14
Rot. Bonds13

About 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one

1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one (PubChem CID 70903446) has the molecular formula C31H42O6Si and a molecular weight of 538.76 g/mol. Its IUPAC name is 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one.

Molecular Properties

Compound Name1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one
PubChem CID70903446
Molecular FormulaC31H42O6Si
Molecular Weight538.76 g/mol
Exact Mass538.28
IUPAC Name1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one
SMILESCO[C@H]1C=C[C@@H](CC2OCCO2)O[C@@H]1CCCC(=O)CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O6Si/c1-31(2,38(33,26-12-6-4-7-13-26)27-14-8-5-9-15-27)20-19-24(32)11-10-16-29-28(34-3)18-17-25(37-29)23-30-35-21-22-36-30/h4-9,12-15,17-18,25,28-30,33H,10-11,16,19-23H2,1-3H3/t25-,28-,29+/m0/s1
InChIKeyHPCHSHYAUCZREQ-OWPQXHQJSA-N
XLogP4.14
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one?
The IUPAC name of 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one (CID 70903446) is 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one.
What is the SMILES notation for 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one?
The canonical SMILES for 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one is CO[C@H]1C=C[C@@H](CC2OCCO2)O[C@@H]1CCCC(=O)CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one?
The InChIKey is HPCHSHYAUCZREQ-OWPQXHQJSA-N. The full InChI is InChI=1S/C31H42O6Si/c1-31(2,38(33,26-12-6-4-7-13-26)27-14-8-5-9-15-27)20-19-24(32)11-10-16-29-28(34-3)18-17-25(37-29)23-30-35-21-22-36-30/h4-9,12-15,17-18,25,28-30,33H,10-11,16,19-23H2,1-3H3/t25-,28-,29+/m0/s1.
What are the key properties of 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one?
1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one has a molecular weight of 538.76 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one is sourced from PubChem (CID 70903446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).