(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane

C33H50BrClO5S — CID 66619879

IUPAC(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
SMILESCCCCOCC1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)C(OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C33H50BrClO5S/c1-5-9-17-36-23-28-31(37-18-10-6-2)33(39-20-12-8-4)32(38-19-11-7-3)30(40-28)24-13-15-27(35)25(21-24)22-26-14-16-29(34)41-26/h13-16,21,28,30-33H,5-12,17-20,22-23H2,1-4H3/t28?,30?,31-,32?,33?/m1/s1
InChIKeyYIJWQUWPMSZRME-LRQFSDCOSA-N
MW674.18 g/mol
LogP9.57
Rot. Bonds20

About (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane

(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (PubChem CID 66619879) has the molecular formula C33H50BrClO5S and a molecular weight of 674.18 g/mol. Its IUPAC name is (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.

Molecular Properties

Compound Name(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
PubChem CID66619879
Molecular FormulaC33H50BrClO5S
Molecular Weight674.18 g/mol
Exact Mass672.23
IUPAC Name(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
SMILESCCCCOCC1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)C(OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C33H50BrClO5S/c1-5-9-17-36-23-28-31(37-18-10-6-2)33(39-20-12-8-4)32(38-19-11-7-3)30(40-28)24-13-15-27(35)25(21-24)22-26-14-16-29(34)41-26/h13-16,21,28,30-33H,5-12,17-20,22-23H2,1-4H3/t28?,30?,31-,32?,33?/m1/s1
InChIKeyYIJWQUWPMSZRME-LRQFSDCOSA-N
XLogP9.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.18
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 70650758
2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide
CID 67471448
2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole
CID 70819961
[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane
CID 58242619
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate
CID 58242599
4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 71199727
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89494904
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
The IUPAC name of (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (CID 66619879) is (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.
What is the SMILES notation for (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
The canonical SMILES for (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is CCCCOCC1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)C(OCCCC)C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
The InChIKey is YIJWQUWPMSZRME-LRQFSDCOSA-N. The full InChI is InChI=1S/C33H50BrClO5S/c1-5-9-17-36-23-28-31(37-18-10-6-2)33(39-20-12-8-4)32(38-19-11-7-3)30(40-28)24-13-15-27(35)25(21-24)22-26-14-16-29(34)41-26/h13-16,21,28,30-33H,5-12,17-20,22-23H2,1-4H3/t28?,30?,31-,32?,33?/m1/s1.
What are the key properties of (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane has a molecular weight of 674.18 g/mol, XLogP of 9.57, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is sourced from PubChem (CID 66619879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).