(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol

C16H18O4 — CID 10492545

IUPAC(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol
SMILESCOc1ccc(O)c2c1[C@@H](O)[C@@H]1[C@@H]([C@@H]3C=C[C@H]1C3)[C@H]2O
InChIInChI=1S/C16H18O4/c1-20-10-5-4-9(17)13-14(10)16(19)12-8-3-2-7(6-8)11(12)15(13)18/h2-5,7-8,11-12,15-19H,6H2,1H3/t7-,8+,11-,12+,15-,16+/m1/s1
InChIKeyOJAKJMCONSVUGE-IFGBFVEWSA-N
MW274.32 g/mol
LogP1.92
Rot. Bonds1

About (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol

(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol (PubChem CID 10492545) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol.

Molecular Properties

Compound Name(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol
PubChem CID10492545
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol
SMILESCOc1ccc(O)c2c1[C@@H](O)[C@@H]1[C@@H]([C@@H]3C=C[C@H]1C3)[C@H]2O
InChIInChI=1S/C16H18O4/c1-20-10-5-4-9(17)13-14(10)16(19)12-8-3-2-7(6-8)11(12)15(13)18/h2-5,7-8,11-12,15-19H,6H2,1H3/t7-,8+,11-,12+,15-,16+/m1/s1
InChIKeyOJAKJMCONSVUGE-IFGBFVEWSA-N
XLogP1.92
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 15418342
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CID 100934391
11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
CID 90987559
3-methoxy-2-(3-methylcyclobutyl)phenol
CID 163644409
(1S,2R,3R,6S,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 11008764
methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate
CID 91313275
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
(4S)-4-amino-5-methoxy-3,4-dihydro-2H-chromen-8-ol
CID 130706327
(1R,8R)-3,6-dimethoxytricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene
CID 98162391
(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
CID 102092118
(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 10989279

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol?
The IUPAC name of (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol (CID 10492545) is (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol.
What is the SMILES notation for (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol?
The canonical SMILES for (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol is COc1ccc(O)c2c1[C@@H](O)[C@@H]1[C@@H]([C@@H]3C=C[C@H]1C3)[C@H]2O.
What is the InChIKey of (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol?
The InChIKey is OJAKJMCONSVUGE-IFGBFVEWSA-N. The full InChI is InChI=1S/C16H18O4/c1-20-10-5-4-9(17)13-14(10)16(19)12-8-3-2-7(6-8)11(12)15(13)18/h2-5,7-8,11-12,15-19H,6H2,1H3/t7-,8+,11-,12+,15-,16+/m1/s1.
What are the key properties of (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol?
(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol has a molecular weight of 274.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol is sourced from PubChem (CID 10492545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).