(1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione

C31H46O3 — CID 90479364

IUPAC(1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
SMILESC/C(=C\C[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30-,31+/m1/s1
InChIKeyKUTXFBIHPWIDJQ-BTPXSFBUSA-N
MW466.71 g/mol
LogP8.37
Rot. Bonds14

About (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione

(1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 90479364) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name(1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
PubChem CID90479364
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name(1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
SMILESC/C(=C\C[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30-,31+/m1/s1
InChIKeyKUTXFBIHPWIDJQ-BTPXSFBUSA-N
XLogP8.37
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione (CID 90479364) is (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione is C/C(=C\C[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is KUTXFBIHPWIDJQ-BTPXSFBUSA-N. The full InChI is InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30-,31+/m1/s1.
What are the key properties of (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione?
(1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 466.71 g/mol, XLogP of 8.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7aS)-7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 90479364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).