(2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

C28H39FO5S — CID 89245553

IUPAC(2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CC(F)S(=O)c2ccccc2)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3
InChIInChI=1S/C28H39FO5S/c1-18-25(30)26(2,16-23(29)35(31)20-8-6-5-7-9-20)15-22(34-17-32-3)28-14-19(28)10-12-27(18)13-11-21(33-4)24(27)28/h5-9,18-19,21-24H,10-17H2,1-4H3/t18-,19-,21?,22+,23?,24?,26-,27?,28-,35?/m0/s1
InChIKeyCUPVMXZLFYJPMQ-RJWXNTSMSA-N
MW506.68 g/mol
LogP5.30
Rot. Bonds8

About (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

(2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (PubChem CID 89245553) has the molecular formula C28H39FO5S and a molecular weight of 506.68 g/mol. Its IUPAC name is (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.

Molecular Properties

Compound Name(2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
PubChem CID89245553
Molecular FormulaC28H39FO5S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC Name(2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CC(F)S(=O)c2ccccc2)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3
InChIInChI=1S/C28H39FO5S/c1-18-25(30)26(2,16-23(29)35(31)20-8-6-5-7-9-20)15-22(34-17-32-3)28-14-19(28)10-12-27(18)13-11-21(33-4)24(27)28/h5-9,18-19,21-24H,10-17H2,1-4H3/t18-,19-,21?,22+,23?,24?,26-,27?,28-,35?/m0/s1
InChIKeyCUPVMXZLFYJPMQ-RJWXNTSMSA-N
XLogP5.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The IUPAC name of (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (CID 89245553) is (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.
What is the SMILES notation for (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The canonical SMILES for (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is COCO[C@@H]1C[C@@](C)(CC(F)S(=O)c2ccccc2)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3.
What is the InChIKey of (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The InChIKey is CUPVMXZLFYJPMQ-RJWXNTSMSA-N. The full InChI is InChI=1S/C28H39FO5S/c1-18-25(30)26(2,16-23(29)35(31)20-8-6-5-7-9-20)15-22(34-17-32-3)28-14-19(28)10-12-27(18)13-11-21(33-4)24(27)28/h5-9,18-19,21-24H,10-17H2,1-4H3/t18-,19-,21?,22+,23?,24?,26-,27?,28-,35?/m0/s1.
What are the key properties of (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
(2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one has a molecular weight of 506.68 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,7R,9R,14S)-4-[2-(benzenesulfinyl)-2-fluoroethyl]-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is sourced from PubChem (CID 89245553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).