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

C23H40O3S — CID 59439227

IUPAC(2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCCCCS[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C23H40O3S/c1-7-8-13-27-21(4)14-18(24)22(5)15(2)9-11-23(16(3)20(21)25)12-10-17(26-6)19(22)23/h15-19,24H,7-14H2,1-6H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeyQZNPOIKZIDEAGJ-QOVFQUITSA-N
MW396.64 g/mol
LogP5.10
Rot. Bonds5

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

(2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 59439227) has the molecular formula C23H40O3S and a molecular weight of 396.64 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID59439227
Molecular FormulaC23H40O3S
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCCCCS[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C23H40O3S/c1-7-8-13-27-21(4)14-18(24)22(5)15(2)9-11-23(16(3)20(21)25)12-10-17(26-6)19(22)23/h15-19,24H,7-14H2,1-6H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeyQZNPOIKZIDEAGJ-QOVFQUITSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-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,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 59439227) is (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is CCCCS[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O.
What is the InChIKey of (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is QZNPOIKZIDEAGJ-QOVFQUITSA-N. The full InChI is InChI=1S/C23H40O3S/c1-7-8-13-27-21(4)14-18(24)22(5)15(2)9-11-23(16(3)20(21)25)12-10-17(26-6)19(22)23/h15-19,24H,7-14H2,1-6H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1.
What are the key properties of (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 396.64 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 59439227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).