(3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol

C18H20O3 — CID 158553914

IUPAC(3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol
SMILESCOc1cccc2c1[C@H](O)C(O)c1c(C)cccc1CC2
InChIInChI=1S/C18H20O3/c1-11-5-3-6-12-9-10-13-7-4-8-14(21-2)16(13)18(20)17(19)15(11)12/h3-8,17-20H,9-10H2,1-2H3/t17?,18-/m0/s1
InChIKeyMAZHZZXLRJTXJS-ZVAWYAOSSA-N
MW284.36 g/mol
LogP2.87
Rot. Bonds1

About (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol

(3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol (PubChem CID 158553914) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol.

Molecular Properties

Compound Name(3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol
PubChem CID158553914
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol
SMILESCOc1cccc2c1[C@H](O)C(O)c1c(C)cccc1CC2
InChIInChI=1S/C18H20O3/c1-11-5-3-6-12-9-10-13-7-4-8-14(21-2)16(13)18(20)17(19)15(11)12/h3-8,17-20H,9-10H2,1-2H3/t17?,18-/m0/s1
InChIKeyMAZHZZXLRJTXJS-ZVAWYAOSSA-N
XLogP2.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol?
The IUPAC name of (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol (CID 158553914) is (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol.
What is the SMILES notation for (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol?
The canonical SMILES for (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol is COc1cccc2c1[C@H](O)C(O)c1c(C)cccc1CC2.
What is the InChIKey of (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol?
The InChIKey is MAZHZZXLRJTXJS-ZVAWYAOSSA-N. The full InChI is InChI=1S/C18H20O3/c1-11-5-3-6-12-9-10-13-7-4-8-14(21-2)16(13)18(20)17(19)15(11)12/h3-8,17-20H,9-10H2,1-2H3/t17?,18-/m0/s1.
What are the key properties of (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol?
(3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol has a molecular weight of 284.36 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol is sourced from PubChem (CID 158553914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).