(2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene

C18H10O — CID 24848491

IUPAC(2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene
SMILESc1cc2ccc3ccc4c5c(cc(c1)c2c35)[C@@H]1O[C@H]41
InChIInChI=1S/C18H10O/c1-2-9-4-5-10-6-7-12-16-13(18-17(12)19-18)8-11(3-1)14(9)15(10)16/h1-8,17-18H/t17-,18+/m1/s1
InChIKeyIHWWMRTWJKYVEY-MSOLQXFVSA-N
MW242.28 g/mol
LogP4.71
Rot. Bonds

About (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene

(2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene (PubChem CID 24848491) has the molecular formula C18H10O and a molecular weight of 242.28 g/mol. Its IUPAC name is (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene.

Molecular Properties

Compound Name(2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene
PubChem CID24848491
Molecular FormulaC18H10O
Molecular Weight242.28 g/mol
Exact Mass242.07
IUPAC Name(2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene
SMILESc1cc2ccc3ccc4c5c(cc(c1)c2c35)[C@@H]1O[C@H]41
InChIInChI=1S/C18H10O/c1-2-9-4-5-10-6-7-12-16-13(18-17(12)19-18)8-11(3-1)14(9)15(10)16/h1-8,17-18H/t17-,18+/m1/s1
InChIKeyIHWWMRTWJKYVEY-MSOLQXFVSA-N
XLogP4.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene with MolForge

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Related Compounds

CID 24848745
CID 24848745
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743
CID 24848567
CID 24848567
4-cyclopropylpyrene
CID 151298183
6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
CID 21123025
2-(4-pyren-2-ylphenyl)pyrene
CID 140856020
11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene
CID 87844442
2-azidopyrene
CID 14121488
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928
1,4-dioxane;pyrene
CID 88726841

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene?
The IUPAC name of (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene (CID 24848491) is (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene.
What is the SMILES notation for (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene?
The canonical SMILES for (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene is c1cc2ccc3ccc4c5c(cc(c1)c2c35)[C@@H]1O[C@H]41.
What is the InChIKey of (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene?
The InChIKey is IHWWMRTWJKYVEY-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H10O/c1-2-9-4-5-10-6-7-12-16-13(18-17(12)19-18)8-11(3-1)14(9)15(10)16/h1-8,17-18H/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene?
(2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene has a molecular weight of 242.28 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene is sourced from PubChem (CID 24848491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).