(1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione

C15H20O6 — CID 154496144

IUPAC(1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione
SMILESCC(C)[C@@]1(O)[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]3(O)CC[C@@H]2[C@@]13C
InChIInChI=1S/C15H20O6/c1-6(2)15(19)8-7-4-5-14(18)12(17)21-9(13(7,14)3)10(15)20-11(8)16/h6-10,18-19H,4-5H2,1-3H3/t7-,8-,9+,10-,13-,14-,15+/m0/s1
InChIKeyFYQZIUWOAGROCR-WMTDFESCSA-N
MW296.32 g/mol
LogP0.00
Rot. Bonds1

About (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione

(1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione (PubChem CID 154496144) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione.

Molecular Properties

Compound Name(1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione
PubChem CID154496144
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione
SMILESCC(C)[C@@]1(O)[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]3(O)CC[C@@H]2[C@@]13C
InChIInChI=1S/C15H20O6/c1-6(2)15(19)8-7-4-5-14(18)12(17)21-9(13(7,14)3)10(15)20-11(8)16/h6-10,18-19H,4-5H2,1-3H3/t7-,8-,9+,10-,13-,14-,15+/m0/s1
InChIKeyFYQZIUWOAGROCR-WMTDFESCSA-N
XLogP0.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione?
The IUPAC name of (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione (CID 154496144) is (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione.
What is the SMILES notation for (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione?
The canonical SMILES for (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione is CC(C)[C@@]1(O)[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]3(O)CC[C@@H]2[C@@]13C.
What is the InChIKey of (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione?
The InChIKey is FYQZIUWOAGROCR-WMTDFESCSA-N. The full InChI is InChI=1S/C15H20O6/c1-6(2)15(19)8-7-4-5-14(18)12(17)21-9(13(7,14)3)10(15)20-11(8)16/h6-10,18-19H,4-5H2,1-3H3/t7-,8-,9+,10-,13-,14-,15+/m0/s1.
What are the key properties of (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione?
(1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione has a molecular weight of 296.32 g/mol, XLogP of 0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,8R,11S,12S,13R)-4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione is sourced from PubChem (CID 154496144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).