(4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol

C25H46O7Si — CID 10874583

IUPAC(4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol
SMILESC=C(C(O)[C@H](C)[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H]1OC)[C@@H]1O[C@@H](OC)C=C[C@@H]1OC
InChIInChI=1S/C25H46O7Si/c1-15-14-19(28-8)23(31-24(15)32-33(10,11)25(4,5)6)17(3)21(26)16(2)22-18(27-7)12-13-20(29-9)30-22/h12-13,15,17-24,26H,2,14H2,1,3-11H3/t15-,17-,18-,19-,20+,21?,22-,23+,24+/m0/s1
InChIKeyBKFQZTHJOHSVSO-XVNOZPIWSA-N
MW486.72 g/mol
LogP4.27
Rot. Bonds9

About (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol

(4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol (PubChem CID 10874583) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name(4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol
PubChem CID10874583
Molecular FormulaC25H46O7Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Name(4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol
SMILESC=C(C(O)[C@H](C)[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H]1OC)[C@@H]1O[C@@H](OC)C=C[C@@H]1OC
InChIInChI=1S/C25H46O7Si/c1-15-14-19(28-8)23(31-24(15)32-33(10,11)25(4,5)6)17(3)21(26)16(2)22-18(27-7)12-13-20(29-9)30-22/h12-13,15,17-24,26H,2,14H2,1,3-11H3/t15-,17-,18-,19-,20+,21?,22-,23+,24+/m0/s1
InChIKeyBKFQZTHJOHSVSO-XVNOZPIWSA-N
XLogP4.27
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.72
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol with MolForge

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Related Compounds

(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside
CID 85382765
Mangalkanyl glucoside
CID 131751899
p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5
CID 57340434
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 102257012
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
CID 162914339
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16R)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
CID 162914340
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z,4R,16R)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
CID 162914341
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 162961062
(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
CID 10839125
(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
(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol
CID 24740598

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol?
The IUPAC name of (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol (CID 10874583) is (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol.
What is the SMILES notation for (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol?
The canonical SMILES for (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol is C=C(C(O)[C@H](C)[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H]1OC)[C@@H]1O[C@@H](OC)C=C[C@@H]1OC.
What is the InChIKey of (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol?
The InChIKey is BKFQZTHJOHSVSO-XVNOZPIWSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-15-14-19(28-8)23(31-24(15)32-33(10,11)25(4,5)6)17(3)21(26)16(2)22-18(27-7)12-13-20(29-9)30-22/h12-13,15,17-24,26H,2,14H2,1,3-11H3/t15-,17-,18-,19-,20+,21?,22-,23+,24+/m0/s1.
What are the key properties of (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol?
(4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol has a molecular weight of 486.72 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol is sourced from PubChem (CID 10874583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).