(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol

C29H56O5Si2 — CID 71469752

IUPAC(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
SMILESCOc1ccc(CO[C@@H](C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)O)cc1
InChIInChI=1S/C29H56O5Si2/c1-21(19-22(2)32-20-24-15-17-25(31-10)18-16-24)26(33-35(11,12)28(4,5)6)27(23(3)30)34-36(13,14)29(7,8)9/h15-18,21-23,26-27,30H,19-20H2,1-14H3/t21-,22+,23?,26+,27+/m1/s1
InChIKeyVUIBDCIOZIIPDC-XPNXVIGOSA-N
MW540.93 g/mol
LogP7.79
Rot. Bonds13

About (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol

(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol (PubChem CID 71469752) has the molecular formula C29H56O5Si2 and a molecular weight of 540.93 g/mol. Its IUPAC name is (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol.

Molecular Properties

Compound Name(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
PubChem CID71469752
Molecular FormulaC29H56O5Si2
Molecular Weight540.93 g/mol
Exact Mass540.37
IUPAC Name(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
SMILESCOc1ccc(CO[C@@H](C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)O)cc1
InChIInChI=1S/C29H56O5Si2/c1-21(19-22(2)32-20-24-15-17-25(31-10)18-16-24)26(33-35(11,12)28(4,5)6)27(23(3)30)34-36(13,14)29(7,8)9/h15-18,21-23,26-27,30H,19-20H2,1-14H3/t21-,22+,23?,26+,27+/m1/s1
InChIKeyVUIBDCIOZIIPDC-XPNXVIGOSA-N
XLogP7.79
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-ol
CID 56647550
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one
CID 10924950
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
tert-butyl-[(3R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyldec-9-yn-5-yl]oxy-dimethylsilane
CID 25228674

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol?
The IUPAC name of (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol (CID 71469752) is (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol.
What is the SMILES notation for (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol?
The canonical SMILES for (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol is COc1ccc(CO[C@@H](C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)O)cc1.
What is the InChIKey of (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol?
The InChIKey is VUIBDCIOZIIPDC-XPNXVIGOSA-N. The full InChI is InChI=1S/C29H56O5Si2/c1-21(19-22(2)32-20-24-15-17-25(31-10)18-16-24)26(33-35(11,12)28(4,5)6)27(23(3)30)34-36(13,14)29(7,8)9/h15-18,21-23,26-27,30H,19-20H2,1-14H3/t21-,22+,23?,26+,27+/m1/s1.
What are the key properties of (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol?
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol has a molecular weight of 540.93 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol is sourced from PubChem (CID 71469752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).