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

C28H42O4 — CID 158481217

IUPAC(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCOC1C[C@@](C)(Cc2ccccc2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C28H42O4/c1-19-12-14-28-15-13-22(31-6)24(28)27(19,4)23(32-18-30-5)17-26(3,25(29)20(28)2)16-21-10-8-7-9-11-21/h7-11,19-20,22-24H,12-18H2,1-6H3/t19-,20+,22?,23?,24?,26-,27+,28?/m1/s1
InChIKeyNASZNVKDFGKCFQ-URQSFLJRSA-N
MW442.64 g/mol
LogP5.68
Rot. Bonds6

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

(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 158481217) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID158481217
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCOC1C[C@@](C)(Cc2ccccc2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C28H42O4/c1-19-12-14-28-15-13-22(31-6)24(28)27(19,4)23(32-18-30-5)17-26(3,25(29)20(28)2)16-21-10-8-7-9-11-21/h7-11,19-20,22-24H,12-18H2,1-6H3/t19-,20+,22?,23?,24?,26-,27+,28?/m1/s1
InChIKeyNASZNVKDFGKCFQ-URQSFLJRSA-N
XLogP5.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.68
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,4R,7R,14R)-4-benzyl-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,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 158481217) is (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COCOC1C[C@@](C)(Cc2ccccc2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is NASZNVKDFGKCFQ-URQSFLJRSA-N. The full InChI is InChI=1S/C28H42O4/c1-19-12-14-28-15-13-22(31-6)24(28)27(19,4)23(32-18-30-5)17-26(3,25(29)20(28)2)16-21-10-8-7-9-11-21/h7-11,19-20,22-24H,12-18H2,1-6H3/t19-,20+,22?,23?,24?,26-,27+,28?/m1/s1.
What are the key properties of (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 442.64 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 158481217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).