(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

C15H22O6 — CID 162980626

IUPAC(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
SMILESC[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@]4(C)CC[C@H]1[C@]32O4
InChIInChI=1S/C15H22O6/c1-6-8-4-5-14(3)20-13-15(8,21-14)9(11(17)10(6)16)7(2)12(18)19-13/h6-11,13,16-17H,4-5H2,1-3H3/t6-,7+,8+,9-,10-,11-,13-,14-,15+/m0/s1
InChIKeyWWENYAIGLJZDJA-JZWWIUQJSA-N
MW298.34 g/mol
LogP0.40
Rot. Bonds

About (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

(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 (PubChem CID 162980626) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162980626
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(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
SMILESC[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@]4(C)CC[C@H]1[C@]32O4
InChIInChI=1S/C15H22O6/c1-6-8-4-5-14(3)20-13-15(8,21-14)9(11(17)10(6)16)7(2)12(18)19-13/h6-11,13,16-17H,4-5H2,1-3H3/t6-,7+,8+,9-,10-,11-,13-,14-,15+/m0/s1
InChIKeyWWENYAIGLJZDJA-JZWWIUQJSA-N
XLogP0.40
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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
[(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H](O)[C@@H](O)[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,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?
The InChIKey is WWENYAIGLJZDJA-JZWWIUQJSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-8-4-5-14(3)20-13-15(8,21-14)9(11(17)10(6)16)7(2)12(18)19-13/h6-11,13,16-17H,4-5H2,1-3H3/t6-,7+,8+,9-,10-,11-,13-,14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 298.34 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162980626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).