(1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one

C15H22O5 — CID 10636617

IUPAC(1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C15H22O5/c1-7-9-4-5-14(3)19-13-15(9,20-14)10(6-11(7)16)8(2)12(17)18-13/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,13+,14-,15+/m0/s1
InChIKeyNGRYWHWRFKHJMI-WZXDADOBSA-N
MW282.34 g/mol
LogP1.43
Rot. Bonds

About (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one

(1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (PubChem CID 10636617) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
PubChem CID10636617
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C15H22O5/c1-7-9-4-5-14(3)19-13-15(9,20-14)10(6-11(7)16)8(2)12(17)18-13/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,13+,14-,15+/m0/s1
InChIKeyNGRYWHWRFKHJMI-WZXDADOBSA-N
XLogP1.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one with MolForge

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Related Compounds

(1R,4R,5S,6S,7S,8S,9R,12R,13R)-6,7-dihydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 162980626
(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-ol
CID 139024279
[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate
CID 45484311
(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 118718519
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500
(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-ol
CID 11076378

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The IUPAC name of (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (CID 10636617) is (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.
What is the SMILES notation for (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The canonical SMILES for (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is C[C@@H]1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32O4.
What is the InChIKey of (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The InChIKey is NGRYWHWRFKHJMI-WZXDADOBSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-9-4-5-14(3)19-13-15(9,20-14)10(6-11(7)16)8(2)12(17)18-13/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,13+,14-,15+/m0/s1.
What are the key properties of (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
(1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one has a molecular weight of 282.34 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S,8S,9S,12S,13R)-6-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is sourced from PubChem (CID 10636617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).