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

C25H42O4 — CID 158295540

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

(2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 158295540) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

• Compound Name: (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
• PubChem CID: 158295540
• Molecular Formula: C25H42O4
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.31
• IUPAC Name: (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
• SMILES: C/C=C/C[C@]1(C)C[C@@H](OCOC)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
• InChI: InChI=1S/C25H42O4/c1-8-9-12-23(4)15-20(29-16-27-6)24(5)17(2)10-13-25(18(3)22(23)26)14-11-19(28-7)21(24)25/h8-9,17-21H,10-16H2,1-7H3/b9-8+/t17-,18+,19?,20-,21?,23-,24+,25?/m1/s1
• InChIKey: SRRCKVBIMQIXTO-WSAQQAJFSA-N
• XLogP: 5.40
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?

The IUPAC name of (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 158295540) is (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-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,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?

The canonical SMILES for (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is C/C=C/C[C@]1(C)C[C@@H](OCOC)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O.

What is the InChIKey of (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?

The InChIKey is SRRCKVBIMQIXTO-WSAQQAJFSA-N. The full InChI is InChI=1S/C25H42O4/c1-8-9-12-23(4)15-20(29-16-27-6)24(5)17(2)10-13-25(18(3)22(23)26)14-11-19(28-7)21(24)25/h8-9,17-21H,10-16H2,1-7H3/b9-8+/t17-,18+,19?,20-,21?,23-,24+,25?/m1/s1.

What are the key properties of (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?

(2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 406.61 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 158295540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).