(1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione

C15H18O7 — CID 44542225

IUPAC(1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione
SMILESC[C@@H]1CC[C@]23OC(=O)[C@@]4(O)O[C@H](C[C@@]124)[C@@]1(O)C(=O)OC[C@@]31C
InChIInChI=1S/C15H18O7/c1-7-3-4-13-11(2)6-20-9(16)14(11,18)8-5-12(7,13)15(19,21-8)10(17)22-13/h7-8,18-19H,3-6H2,1-2H3/t7-,8-,11+,12-,13-,14-,15-/m1/s1
InChIKeyYUHGKFNPDNMLHL-VNSIYCHCSA-N
MW310.30 g/mol
LogP-0.52
Rot. Bonds

About (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione

(1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione (PubChem CID 44542225) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione
PubChem CID44542225
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione
SMILESC[C@@H]1CC[C@]23OC(=O)[C@@]4(O)O[C@H](C[C@@]124)[C@@]1(O)C(=O)OC[C@@]31C
InChIInChI=1S/C15H18O7/c1-7-3-4-13-11(2)6-20-9(16)14(11,18)8-5-12(7,13)15(19,21-8)10(17)22-13/h7-8,18-19H,3-6H2,1-2H3/t7-,8-,11+,12-,13-,14-,15-/m1/s1
InChIKeyYUHGKFNPDNMLHL-VNSIYCHCSA-N
XLogP-0.52
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione?
The IUPAC name of (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione (CID 44542225) is (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione.
What is the SMILES notation for (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione?
The canonical SMILES for (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione is C[C@@H]1CC[C@]23OC(=O)[C@@]4(O)O[C@H](C[C@@]124)[C@@]1(O)C(=O)OC[C@@]31C.
What is the InChIKey of (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione?
The InChIKey is YUHGKFNPDNMLHL-VNSIYCHCSA-N. The full InChI is InChI=1S/C15H18O7/c1-7-3-4-13-11(2)6-20-9(16)14(11,18)8-5-12(7,13)15(19,21-8)10(17)22-13/h7-8,18-19H,3-6H2,1-2H3/t7-,8-,11+,12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione?
(1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione has a molecular weight of 310.30 g/mol, XLogP of -0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,9S,10R,11R)-6,9-dihydroxy-2,11-dimethyl-4,8,14-trioxapentacyclo[7.4.2.17,10.01,10.02,6]hexadecane-5,15-dione is sourced from PubChem (CID 44542225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).