(2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one

C28H48O4 — CID 71452249

IUPAC(2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
SMILESCC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C28H48O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-18-27(32-25)26(30)22(5)23(6)28(27,31)24(7)29/h19-21,25,31H,8-18H2,1-7H3/t20-,21-,25+,27+,28-/m1/s1
InChIKeyOPIJRMKRZTVOMM-QYDIFEFTSA-N
MW448.69 g/mol
LogP6.58
Rot. Bonds13

About (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one

(2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one (PubChem CID 71452249) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one.

Molecular Properties

Compound Name(2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
PubChem CID71452249
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name(2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
SMILESCC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C28H48O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-18-27(32-25)26(30)22(5)23(6)28(27,31)24(7)29/h19-21,25,31H,8-18H2,1-7H3/t20-,21-,25+,27+,28-/m1/s1
InChIKeyOPIJRMKRZTVOMM-QYDIFEFTSA-N
XLogP6.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one?
The IUPAC name of (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one (CID 71452249) is (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one.
What is the SMILES notation for (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one?
The canonical SMILES for (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one is CC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one?
The InChIKey is OPIJRMKRZTVOMM-QYDIFEFTSA-N. The full InChI is InChI=1S/C28H48O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-18-27(32-25)26(30)22(5)23(6)28(27,31)24(7)29/h19-21,25,31H,8-18H2,1-7H3/t20-,21-,25+,27+,28-/m1/s1.
What are the key properties of (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one?
(2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one has a molecular weight of 448.69 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one is sourced from PubChem (CID 71452249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).