(2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

C23H39FO4 — CID 89245541

IUPAC(2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CCF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C23H39FO4/c1-15-7-9-23-10-8-17(27-6)19(23)22(15,4)18(28-14-26-5)13-21(3,11-12-24)20(25)16(23)2/h15-19H,7-14H2,1-6H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeySAQZIXAQNVSCQE-QOVFQUITSA-N
MW398.56 g/mol
LogP4.80
Rot. Bonds6

About (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 89245541) has the molecular formula C23H39FO4 and a molecular weight of 398.56 g/mol. Its IUPAC name is (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID89245541
Molecular FormulaC23H39FO4
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name(2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CCF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C23H39FO4/c1-15-7-9-23-10-8-17(27-6)19(23)22(15,4)18(28-14-26-5)13-21(3,11-12-24)20(25)16(23)2/h15-19H,7-14H2,1-6H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeySAQZIXAQNVSCQE-QOVFQUITSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 89245541) is (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COCO[C@@H]1C[C@@](C)(CCF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is SAQZIXAQNVSCQE-QOVFQUITSA-N. The full InChI is InChI=1S/C23H39FO4/c1-15-7-9-23-10-8-17(27-6)19(23)22(15,4)18(28-14-26-5)13-21(3,11-12-24)20(25)16(23)2/h15-19H,7-14H2,1-6H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1.
What are the key properties of (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 398.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,7R,9R,14R)-4-(2-fluoroethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 89245541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).