(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one

C23H38O3 — CID 59804836

IUPAC(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one
SMILESC=C(C)C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C23H38O3/c1-14(2)12-21(5)13-18(24)22(6)15(3)8-10-23(16(4)20(21)25)11-9-17(26-7)19(22)23/h15-19,24H,1,8-13H2,2-7H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeyOQUVJSXPGSBMMN-QOVFQUITSA-N
MW362.55 g/mol
LogP4.78
Rot. Bonds3

About (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 59804836) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID59804836
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one
SMILESC=C(C)C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C23H38O3/c1-14(2)12-21(5)13-18(24)22(6)15(3)8-10-23(16(4)20(21)25)11-9-17(26-7)19(22)23/h15-19,24H,1,8-13H2,2-7H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1
InChIKeyOQUVJSXPGSBMMN-QOVFQUITSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[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)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one (CID 59804836) is (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one is C=C(C)C[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)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is OQUVJSXPGSBMMN-QOVFQUITSA-N. The full InChI is InChI=1S/C23H38O3/c1-14(2)12-21(5)13-18(24)22(6)15(3)8-10-23(16(4)20(21)25)11-9-17(26-7)19(22)23/h15-19,24H,1,8-13H2,2-7H3/t15-,16+,17?,18-,19?,21-,22+,23?/m1/s1.
What are the key properties of (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 362.55 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-(2-methylprop-2-enyl)tricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 59804836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).