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

C29H48O6 — CID 70860409

IUPAC(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
SMILESCCCCOC[C@H]1O[C@]2(OCc3ccccc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H48O6/c1-5-9-17-30-22-25-26(31-18-10-6-2)27(32-19-11-7-3)28(33-20-12-8-4)29(35-25)24-16-14-13-15-23(24)21-34-29/h13-16,25-28H,5-12,17-22H2,1-4H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyXYIKDLXYQUKNNJ-RQKPWJHBSA-N
MW492.70 g/mol
LogP6.14
Rot. Bonds17

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

(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane] (PubChem CID 70860409) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane].

Molecular Properties

Compound Name(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
PubChem CID70860409
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
SMILESCCCCOC[C@H]1O[C@]2(OCc3ccccc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H48O6/c1-5-9-17-30-22-25-26(31-18-10-6-2)27(32-19-11-7-3)28(33-20-12-8-4)29(35-25)24-16-14-13-15-23(24)21-34-29/h13-16,25-28H,5-12,17-22H2,1-4H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyXYIKDLXYQUKNNJ-RQKPWJHBSA-N
XLogP6.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.14
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,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
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(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,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
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
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
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]?
The IUPAC name of (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane] (CID 70860409) is (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane].
What is the SMILES notation for (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]?
The canonical SMILES for (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane] is CCCCOC[C@H]1O[C@]2(OCc3ccccc32)[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)spiro[1H-2-benzofuran-3,2'-oxane]?
The InChIKey is XYIKDLXYQUKNNJ-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H48O6/c1-5-9-17-30-22-25-26(31-18-10-6-2)27(32-19-11-7-3)28(33-20-12-8-4)29(35-25)24-16-14-13-15-23(24)21-34-29/h13-16,25-28H,5-12,17-22H2,1-4H3/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]?
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane] has a molecular weight of 492.70 g/mol, XLogP of 6.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 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)spiro[1H-2-benzofuran-3,2'-oxane] is sourced from PubChem (CID 70860409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).