(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde

C31H50O7S — CID 88580827

IUPAC(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde
SMILESCCCCOC[C@H]1O[C@]2(OCc3cc(SC)c(C=O)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C31H50O7S/c1-6-10-14-33-22-26-28(34-15-11-7-2)29(35-16-12-8-3)30(36-17-13-9-4)31(38-26)25-18-23(20-32)27(39-5)19-24(25)21-37-31/h18-20,26,28-30H,6-17,21-22H2,1-5H3/t26-,28-,29+,30-,31+/m1/s1
InChIKeyWPRSAWCWXGIYBM-VYYBUWSNSA-N
MW566.80 g/mol
LogP6.68
Rot. Bonds19

About (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde

(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde (PubChem CID 88580827) has the molecular formula C31H50O7S and a molecular weight of 566.80 g/mol. Its IUPAC name is (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde.

Molecular Properties

Compound Name(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde
PubChem CID88580827
Molecular FormulaC31H50O7S
Molecular Weight566.80 g/mol
Exact Mass566.33
IUPAC Name(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde
SMILESCCCCOC[C@H]1O[C@]2(OCc3cc(SC)c(C=O)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C31H50O7S/c1-6-10-14-33-22-26-28(34-15-11-7-2)29(35-16-12-8-3)30(36-17-13-9-4)31(38-26)25-18-23(20-32)27(39-5)19-24(25)21-37-31/h18-20,26,28-30H,6-17,21-22H2,1-5H3/t26-,28-,29+,30-,31+/m1/s1
InChIKeyWPRSAWCWXGIYBM-VYYBUWSNSA-N
XLogP6.68
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 70860409
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
(3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]
CID 129274801
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone
CID 59488796
(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
CID 89032568
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
CID 70793046
(3'R,4'S,5S,5'R,6'R)-3-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]
CID 59488803
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethynylphenyl)methyl]-6-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 87227148

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
The IUPAC name of (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde (CID 88580827) is (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde.
What is the SMILES notation for (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
The canonical SMILES for (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde is CCCCOC[C@H]1O[C@]2(OCc3cc(SC)c(C=O)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
The InChIKey is WPRSAWCWXGIYBM-VYYBUWSNSA-N. The full InChI is InChI=1S/C31H50O7S/c1-6-10-14-33-22-26-28(34-15-11-7-2)29(35-16-12-8-3)30(36-17-13-9-4)31(38-26)25-18-23(20-32)27(39-5)19-24(25)21-37-31/h18-20,26,28-30H,6-17,21-22H2,1-5H3/t26-,28-,29+,30-,31+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde?
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde has a molecular weight of 566.80 g/mol, XLogP of 6.68, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-methylsulfanylspiro[1H-2-benzofuran-3,2'-oxane]-5-carbaldehyde is sourced from PubChem (CID 88580827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).