(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]

C41H63ClO6 — CID 70855589

IUPAC(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]
SMILESCCCCOC[C@H]1O[C@]2(CC(C)(C)Oc3cc(Cl)c(Cc4ccc(CC)cc4)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H63ClO6/c1-8-13-21-43-28-36-37(44-22-14-9-2)38(45-23-15-10-3)39(46-24-16-11-4)41(48-36)29-40(6,7)47-35-27-34(42)32(26-33(35)41)25-31-19-17-30(12-5)18-20-31/h17-20,26-27,36-39H,8-16,21-25,28-29H2,1-7H3/t36-,37-,38+,39-,41+/m1/s1
InChIKeyMMVGFLPCFDHCQR-GCKSPRBUSA-N
MW687.40 g/mol
LogP10.02
Rot. Bonds20

About (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]

(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane] (PubChem CID 70855589) has the molecular formula C41H63ClO6 and a molecular weight of 687.40 g/mol. Its IUPAC name is (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane].

Molecular Properties

Compound Name(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]
PubChem CID70855589
Molecular FormulaC41H63ClO6
Molecular Weight687.40 g/mol
Exact Mass686.43
IUPAC Name(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]
SMILESCCCCOC[C@H]1O[C@]2(CC(C)(C)Oc3cc(Cl)c(Cc4ccc(CC)cc4)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H63ClO6/c1-8-13-21-43-28-36-37(44-22-14-9-2)38(45-23-15-10-3)39(46-24-16-11-4)41(48-36)29-40(6,7)47-35-27-34(42)32(26-33(35)41)25-31-19-17-30(12-5)18-20-31/h17-20,26-27,36-39H,8-16,21-25,28-29H2,1-7H3/t36-,37-,38+,39-,41+/m1/s1
InChIKeyMMVGFLPCFDHCQR-GCKSPRBUSA-N
XLogP10.02
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.40
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane] with MolForge

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Related Compounds

[(3'R,4S,4'S,5'R,6'R)-7-chloro-6-[(4-ethylphenyl)methyl]-2-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[3H-chromene-4,2'-oxane]-2-yl]methanol
CID 68794050
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane
CID 89036733
(3S,3'R,4'S,5'R,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-1-ol
CID 59013481
(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
(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 68792803
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
2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959
(3'R,4S,4'S,5'R,6'R)-6-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydrochromene-4,2'-oxane]
CID 86621845
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol
CID 70986712
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 70860409
(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol
CID 118086842

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]?
The IUPAC name of (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane] (CID 70855589) is (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane].
What is the SMILES notation for (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]?
The canonical SMILES for (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane] is CCCCOC[C@H]1O[C@]2(CC(C)(C)Oc3cc(Cl)c(Cc4ccc(CC)cc4)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]?
The InChIKey is MMVGFLPCFDHCQR-GCKSPRBUSA-N. The full InChI is InChI=1S/C41H63ClO6/c1-8-13-21-43-28-36-37(44-22-14-9-2)38(45-23-15-10-3)39(46-24-16-11-4)41(48-36)29-40(6,7)47-35-27-34(42)32(26-33(35)41)25-31-19-17-30(12-5)18-20-31/h17-20,26-27,36-39H,8-16,21-25,28-29H2,1-7H3/t36-,37-,38+,39-,41+/m1/s1.
What are the key properties of (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]?
(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane] has a molecular weight of 687.40 g/mol, XLogP of 10.02, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane] is sourced from PubChem (CID 70855589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).