(3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane

C24H39FO4S — CID 121339762

IUPAC(3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)[C@@H](OCCCC)C(OCCCC)[C@H]1F
InChIInChI=1S/C24H39FO4S/c1-4-7-15-26-18-20-21(25)22(27-16-8-5-2)23(28-17-9-6-3)24(29-20)30-19-13-11-10-12-14-19/h10-14,20-24H,4-9,15-18H2,1-3H3/t20?,21-,22?,23-,24-/m0/s1
InChIKeyRPLQHFDHQUOLIR-GOSPLGBTSA-N
MW442.64 g/mol
LogP6.03
Rot. Bonds15

About (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane

(3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane (PubChem CID 121339762) has the molecular formula C24H39FO4S and a molecular weight of 442.64 g/mol. Its IUPAC name is (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane
PubChem CID121339762
Molecular FormulaC24H39FO4S
Molecular Weight442.64 g/mol
Exact Mass442.26
IUPAC Name(3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)[C@@H](OCCCC)C(OCCCC)[C@H]1F
InChIInChI=1S/C24H39FO4S/c1-4-7-15-26-18-20-21(25)22(27-16-8-5-2)23(28-17-9-6-3)24(29-20)30-19-13-11-10-12-14-19/h10-14,20-24H,4-9,15-18H2,1-3H3/t20?,21-,22?,23-,24-/m0/s1
InChIKeyRPLQHFDHQUOLIR-GOSPLGBTSA-N
XLogP6.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane?
The IUPAC name of (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane (CID 121339762) is (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane.
What is the SMILES notation for (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane?
The canonical SMILES for (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane is CCCCOCC1O[C@@H](Sc2ccccc2)[C@@H](OCCCC)C(OCCCC)[C@H]1F.
What is the InChIKey of (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane?
The InChIKey is RPLQHFDHQUOLIR-GOSPLGBTSA-N. The full InChI is InChI=1S/C24H39FO4S/c1-4-7-15-26-18-20-21(25)22(27-16-8-5-2)23(28-17-9-6-3)24(29-20)30-19-13-11-10-12-14-19/h10-14,20-24H,4-9,15-18H2,1-3H3/t20?,21-,22?,23-,24-/m0/s1.
What are the key properties of (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane?
(3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane has a molecular weight of 442.64 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-4,5-dibutoxy-2-(butoxymethyl)-3-fluoro-6-phenylsulfanyloxane is sourced from PubChem (CID 121339762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).