(1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione

C16H20O6 — CID 122384364

IUPAC(1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
SMILESC[C@@]12CCC[C@]3(C)C4=CC(=O)OC[C@@]4(O)[C@H](O)[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C16H20O6/c1-14-4-3-5-15(2)11(14)10(22-13(15)19)12(18)16(20)7-21-9(17)6-8(14)16/h6,10-12,18,20H,3-5,7H2,1-2H3/t10-,11+,12+,14+,15-,16-/m0/s1
InChIKeyYSEQPMYIGMORKQ-DIEKJCKJSA-N
MW308.33 g/mol
LogP0.31
Rot. Bonds

About (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione

(1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione (PubChem CID 122384364) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione.

Molecular Properties

Compound Name(1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
PubChem CID122384364
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
SMILESC[C@@]12CCC[C@]3(C)C4=CC(=O)OC[C@@]4(O)[C@H](O)[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C16H20O6/c1-14-4-3-5-15(2)11(14)10(22-13(15)19)12(18)16(20)7-21-9(17)6-8(14)16/h6,10-12,18,20H,3-5,7H2,1-2H3/t10-,11+,12+,14+,15-,16-/m0/s1
InChIKeyYSEQPMYIGMORKQ-DIEKJCKJSA-N
XLogP0.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
The IUPAC name of (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione (CID 122384364) is (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione.
What is the SMILES notation for (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
The canonical SMILES for (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione is C[C@@]12CCC[C@]3(C)C4=CC(=O)OC[C@@]4(O)[C@H](O)[C@@H](OC1=O)[C@@H]23.
What is the InChIKey of (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
The InChIKey is YSEQPMYIGMORKQ-DIEKJCKJSA-N. The full InChI is InChI=1S/C16H20O6/c1-14-4-3-5-15(2)11(14)10(22-13(15)19)12(18)16(20)7-21-9(17)6-8(14)16/h6,10-12,18,20H,3-5,7H2,1-2H3/t10-,11+,12+,14+,15-,16-/m0/s1.
What are the key properties of (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
(1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione has a molecular weight of 308.33 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione is sourced from PubChem (CID 122384364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).