(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione

C15H18O7 — CID 11716547

IUPAC(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione
SMILESC[C@H]1C(=O)CC2[C@@]13C[C@@H](OC(=O)[C@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h6,8-10,17,20H,3-5H2,1-2H3/t6-,8?,9+,10+,13-,14+,15+/m0/s1
InChIKeyXQZCRYQJNNAQBL-RMYALWHJSA-N
MW310.30 g/mol
LogP-0.82
Rot. Bonds

About (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione

(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione (PubChem CID 11716547) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione.

Molecular Properties

Compound Name(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione
PubChem CID11716547
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione
SMILESC[C@H]1C(=O)CC2[C@@]13C[C@@H](OC(=O)[C@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h6,8-10,17,20H,3-5H2,1-2H3/t6-,8?,9+,10+,13-,14+,15+/m0/s1
InChIKeyXQZCRYQJNNAQBL-RMYALWHJSA-N
XLogP-0.82
TPSA110.13 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 ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
The IUPAC name of (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione (CID 11716547) is (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione.
What is the SMILES notation for (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
The canonical SMILES for (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione is C[C@H]1C(=O)CC2[C@@]13C[C@@H](OC(=O)[C@H]3O)[C@@]1(O)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
The InChIKey is XQZCRYQJNNAQBL-RMYALWHJSA-N. The full InChI is InChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h6,8-10,17,20H,3-5H2,1-2H3/t6-,8?,9+,10+,13-,14+,15+/m0/s1.
What are the key properties of (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione has a molecular weight of 310.30 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione is sourced from PubChem (CID 11716547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).