(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one

C22H30O5 — CID 11068791

IUPAC(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
SMILESC[C@H]1CCC[C@]2(OC(=O)[C@](C)(Cc3ccccc3)O[C@]23CCC[C@H](C)O3)O1
InChIInChI=1S/C22H30O5/c1-16-9-7-13-21(24-16)22(14-8-10-17(2)25-22)27-20(3,19(23)26-21)15-18-11-5-4-6-12-18/h4-6,11-12,16-17H,7-10,13-15H2,1-3H3/t16-,17-,20-,21+,22+/m0/s1
InChIKeyCKZJFWINWVHABT-ZBWQPJPKSA-N
MW374.48 g/mol
LogP4.13
Rot. Bonds2

About (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one

(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one (PubChem CID 11068791) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one.

Molecular Properties

Compound Name(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
PubChem CID11068791
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
SMILESC[C@H]1CCC[C@]2(OC(=O)[C@](C)(Cc3ccccc3)O[C@]23CCC[C@H](C)O3)O1
InChIInChI=1S/C22H30O5/c1-16-9-7-13-21(24-16)22(14-8-10-17(2)25-22)27-20(3,19(23)26-21)15-18-11-5-4-6-12-18/h4-6,11-12,16-17H,7-10,13-15H2,1-3H3/t16-,17-,20-,21+,22+/m0/s1
InChIKeyCKZJFWINWVHABT-ZBWQPJPKSA-N
XLogP4.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The IUPAC name of (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one (CID 11068791) is (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one.
What is the SMILES notation for (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The canonical SMILES for (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one is C[C@H]1CCC[C@]2(OC(=O)[C@](C)(Cc3ccccc3)O[C@]23CCC[C@H](C)O3)O1.
What is the InChIKey of (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The InChIKey is CKZJFWINWVHABT-ZBWQPJPKSA-N. The full InChI is InChI=1S/C22H30O5/c1-16-9-7-13-21(24-16)22(14-8-10-17(2)25-22)27-20(3,19(23)26-21)15-18-11-5-4-6-12-18/h4-6,11-12,16-17H,7-10,13-15H2,1-3H3/t16-,17-,20-,21+,22+/m0/s1.
What are the key properties of (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one has a molecular weight of 374.48 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one is sourced from PubChem (CID 11068791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).