(1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol

C16H20O3 — CID 127027406

IUPAC(1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol
SMILESC[C@@]1(O)CC[C@]23c4ccccc4C[C@@H]2CO[C@@H]3[C@@H]1O
InChIInChI=1S/C16H20O3/c1-15(18)6-7-16-11(9-19-14(16)13(15)17)8-10-4-2-3-5-12(10)16/h2-5,11,13-14,17-18H,6-9H2,1H3/t11-,13+,14-,15-,16-/m1/s1
InChIKeyLPFBRNYHOZMNHE-DPZJBDQQSA-N
MW260.33 g/mol
LogP1.40
Rot. Bonds

About (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol

(1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol (PubChem CID 127027406) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol.

Molecular Properties

Compound Name(1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol
PubChem CID127027406
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol
SMILESC[C@@]1(O)CC[C@]23c4ccccc4C[C@@H]2CO[C@@H]3[C@@H]1O
InChIInChI=1S/C16H20O3/c1-15(18)6-7-16-11(9-19-14(16)13(15)17)8-10-4-2-3-5-12(10)16/h2-5,11,13-14,17-18H,6-9H2,1H3/t11-,13+,14-,15-,16-/m1/s1
InChIKeyLPFBRNYHOZMNHE-DPZJBDQQSA-N
XLogP1.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol?
The IUPAC name of (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol (CID 127027406) is (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol.
What is the SMILES notation for (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol?
The canonical SMILES for (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol is C[C@@]1(O)CC[C@]23c4ccccc4C[C@@H]2CO[C@@H]3[C@@H]1O.
What is the InChIKey of (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol?
The InChIKey is LPFBRNYHOZMNHE-DPZJBDQQSA-N. The full InChI is InChI=1S/C16H20O3/c1-15(18)6-7-16-11(9-19-14(16)13(15)17)8-10-4-2-3-5-12(10)16/h2-5,11,13-14,17-18H,6-9H2,1H3/t11-,13+,14-,15-,16-/m1/s1.
What are the key properties of (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol?
(1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol has a molecular weight of 260.33 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,13S,14R)-14-methyl-11-oxatetracyclo[7.7.0.01,12.02,7]hexadeca-2,4,6-triene-13,14-diol is sourced from PubChem (CID 127027406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).