(4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol

C10H14O4 — CID 101012280

IUPAC(4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C10H14O4/c1-10-6-4-2-3(5(6)9(12)14-10)7(11)8(4)13-10/h3-9,11-12H,2H2,1H3/t3?,4?,5?,6?,7-,8?,9?,10?/m0/s1
InChIKeyBRXRAILTHIHBJO-NIBUQBCHSA-N
MW198.22 g/mol
LogP-0.31
Rot. Bonds

About (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol

(4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (PubChem CID 101012280) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.

Molecular Properties

Compound Name(4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
PubChem CID101012280
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C10H14O4/c1-10-6-4-2-3(5(6)9(12)14-10)7(11)8(4)13-10/h3-9,11-12H,2H2,1H3/t3?,4?,5?,6?,7-,8?,9?,10?/m0/s1
InChIKeyBRXRAILTHIHBJO-NIBUQBCHSA-N
XLogP-0.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The IUPAC name of (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (CID 101012280) is (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.
What is the SMILES notation for (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The canonical SMILES for (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is CC12OC(O)C3C4CC(C(O1)[C@H]4O)C32.
What is the InChIKey of (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The InChIKey is BRXRAILTHIHBJO-NIBUQBCHSA-N. The full InChI is InChI=1S/C10H14O4/c1-10-6-4-2-3(5(6)9(12)14-10)7(11)8(4)13-10/h3-9,11-12H,2H2,1H3/t3?,4?,5?,6?,7-,8?,9?,10?/m0/s1.
What are the key properties of (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
(4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol has a molecular weight of 198.22 g/mol, XLogP of -0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is sourced from PubChem (CID 101012280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).