(2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one

C21H40O6 — CID 89255607

IUPAC(2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one
SMILESCCCCOC[C@H]1C(=O)[C@@H](OCOC)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C21H40O6/c1-5-8-11-24-15-17-20(22)18(27-16-23-4)14-19(25-12-9-6-2)21(17)26-13-10-7-3/h17-19,21H,5-16H2,1-4H3/t17-,18-,19+,21+/m0/s1
InChIKeyPSWAZFKUVJJFAF-CTAFRAEOSA-N
MW388.55 g/mol
LogP3.75
Rot. Bonds16

About (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one

(2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one (PubChem CID 89255607) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one
PubChem CID89255607
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name(2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one
SMILESCCCCOC[C@H]1C(=O)[C@@H](OCOC)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C21H40O6/c1-5-8-11-24-15-17-20(22)18(27-16-23-4)14-19(25-12-9-6-2)21(17)26-13-10-7-3/h17-19,21H,5-16H2,1-4H3/t17-,18-,19+,21+/m0/s1
InChIKeyPSWAZFKUVJJFAF-CTAFRAEOSA-N
XLogP3.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide
CID 71039148
(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane
CID 71267912
3-(2-butoxyethoxy)-2-(2-methoxyethoxy)cyclobutan-1-one
CID 114032115
5-pentoxybicyclo[2.2.1]hept-2-en-7-one
CID 172805896
cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one
CID 122370018
1,2-dibutoxycyclohexane
CID 24962665
2-butoxycyclobutan-1-ol
CID 123438323
1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione
CID 18439127
(2S,3S,5R,6R)-3-butoxy-2-(butoxymethyl)-6-(diethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 90181875
(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol
CID 121300874
ethyl 3-(methoxymethoxy)-2-oxocyclopentane-1-carboxylate
CID 15306207

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one?
The IUPAC name of (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one (CID 89255607) is (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one is CCCCOC[C@H]1C(=O)[C@@H](OCOC)C[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one?
The InChIKey is PSWAZFKUVJJFAF-CTAFRAEOSA-N. The full InChI is InChI=1S/C21H40O6/c1-5-8-11-24-15-17-20(22)18(27-16-23-4)14-19(25-12-9-6-2)21(17)26-13-10-7-3/h17-19,21H,5-16H2,1-4H3/t17-,18-,19+,21+/m0/s1.
What are the key properties of (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one?
(2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one has a molecular weight of 388.55 g/mol, XLogP of 3.75, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6S)-3,4-dibutoxy-2-(butoxymethyl)-6-(methoxymethoxy)cyclohexan-1-one is sourced from PubChem (CID 89255607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).