(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol

C20H40O7 — CID 71171695

IUPAC(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
SMILESCCCCOC[C@H]1O[C@@H](OC)[C@H](O)[C@H](O)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C20H40O7/c1-5-8-11-24-14-15-18(25-12-9-6-2)19(26-13-10-7-3)16(21)17(22)20(23-4)27-15/h15-22H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyCQNKVGFGWAGBMF-DNDRQTMDSA-N
MW392.53 g/mol
LogP2.27
Rot. Bonds14

About (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol

(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol (PubChem CID 71171695) has the molecular formula C20H40O7 and a molecular weight of 392.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
PubChem CID71171695
Molecular FormulaC20H40O7
Molecular Weight392.53 g/mol
Exact Mass392.28
IUPAC Name(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
SMILESCCCCOC[C@H]1O[C@@H](OC)[C@H](O)[C@H](O)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C20H40O7/c1-5-8-11-24-14-15-18(25-12-9-6-2)19(26-13-10-7-3)16(21)17(22)20(23-4)27-15/h15-22H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyCQNKVGFGWAGBMF-DNDRQTMDSA-N
XLogP2.27
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dioctoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 10076944
4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid
CID 164772763
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol
CID 88888452
(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 90346827
(2R,3R,4S,5R,6S)-2-(cyclopentyloxymethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 25223006
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
CID 54765523
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol (CID 71171695) is (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol is CCCCOC[C@H]1O[C@@H](OC)[C@H](O)[C@H](O)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol?
The InChIKey is CQNKVGFGWAGBMF-DNDRQTMDSA-N. The full InChI is InChI=1S/C20H40O7/c1-5-8-11-24-14-15-18(25-12-9-6-2)19(26-13-10-7-3)16(21)17(22)20(23-4)27-15/h15-22H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol?
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol has a molecular weight of 392.53 g/mol, XLogP of 2.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol is sourced from PubChem (CID 71171695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).