(1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol

C19H14O3 — CID 10469465

IUPAC(1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol
SMILESO[C@H]1[C@H](O)c2ccc3c4c(cc5ccccc53)C[C@@]3(O[C@@H]13)c24
InChIInChI=1S/C19H14O3/c20-16-13-6-5-12-11-4-2-1-3-9(11)7-10-8-19(15(13)14(10)12)18(22-19)17(16)21/h1-7,16-18,20-21H,8H2/t16-,17+,18+,19-/m1/s1
InChIKeyZKGKPCDEHOENSJ-YDZRNGNQSA-N
MW290.32 g/mol
LogP2.55
Rot. Bonds

About (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol

(1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol (PubChem CID 10469465) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol.

Molecular Properties

Compound Name(1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol
PubChem CID10469465
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name(1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol
SMILESO[C@H]1[C@H](O)c2ccc3c4c(cc5ccccc53)C[C@@]3(O[C@@H]13)c24
InChIInChI=1S/C19H14O3/c20-16-13-6-5-12-11-4-2-1-3-9(11)7-10-8-19(15(13)14(10)12)18(22-19)17(16)21/h1-7,16-18,20-21H,8H2/t16-,17+,18+,19-/m1/s1
InChIKeyZKGKPCDEHOENSJ-YDZRNGNQSA-N
XLogP2.55
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R,6S,7R)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254023
(20R,22S,23S,24R)-21-oxaheptacyclo[16.9.0.02,11.05,10.012,17.019,25.020,22]heptacosa-1(18),2(11),3,5,7,9,12,14,16,19(25),26-undecaene-23,24-diol
CID 100923592
(3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol
CID 10516581
(1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol
CID 165363898
(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
CID 5326482
(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
CID 164664851
(4S,6R,8S)-5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
CID 21122826
dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene
CID 10674268
(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 5287739
6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642860
(3R,5S,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123161
(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123160

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol?
The IUPAC name of (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol (CID 10469465) is (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol.
What is the SMILES notation for (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol?
The canonical SMILES for (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol is O[C@H]1[C@H](O)c2ccc3c4c(cc5ccccc53)C[C@@]3(O[C@@H]13)c24.
What is the InChIKey of (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol?
The InChIKey is ZKGKPCDEHOENSJ-YDZRNGNQSA-N. The full InChI is InChI=1S/C19H14O3/c20-16-13-6-5-12-11-4-2-1-3-9(11)7-10-8-19(15(13)14(10)12)18(22-19)17(16)21/h1-7,16-18,20-21H,8H2/t16-,17+,18+,19-/m1/s1.
What are the key properties of (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol?
(1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol has a molecular weight of 290.32 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol is sourced from PubChem (CID 10469465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).