(2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione

C15H20O6 — CID 86576885

IUPAC(2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione
SMILESC[C@@]12COC(=O)[C@@]1(C)[C@@H](O)C13CC(=O)O[C@@]1(C)CC[C@@]32O
InChIInChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13-,14?,15+/m1/s1
InChIKeyQMZMARJPDZSGFF-BVKBQXOLSA-N
MW296.32 g/mol
LogP0.15
Rot. Bonds

About (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione

(2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione (PubChem CID 86576885) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione.

Molecular Properties

Compound Name(2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione
PubChem CID86576885
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione
SMILESC[C@@]12COC(=O)[C@@]1(C)[C@@H](O)C13CC(=O)O[C@@]1(C)CC[C@@]32O
InChIInChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13-,14?,15+/m1/s1
InChIKeyQMZMARJPDZSGFF-BVKBQXOLSA-N
XLogP0.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione?
The IUPAC name of (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione (CID 86576885) is (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione.
What is the SMILES notation for (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione?
The canonical SMILES for (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione is C[C@@]12COC(=O)[C@@]1(C)[C@@H](O)C13CC(=O)O[C@@]1(C)CC[C@@]32O.
What is the InChIKey of (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione?
The InChIKey is QMZMARJPDZSGFF-BVKBQXOLSA-N. The full InChI is InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13-,14?,15+/m1/s1.
What are the key properties of (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione?
(2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione has a molecular weight of 296.32 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione is sourced from PubChem (CID 86576885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).