(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

C18H14O3 — CID 21122826

IUPAC(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
SMILESOC1[C@H]2O[C@H]2c2cc3ccc4ccccc4c3cc2[C@@H]1O
InChIInChI=1S/C18H14O3/c19-15-13-8-12-10(6-5-9-3-1-2-4-11(9)12)7-14(13)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16?,17-,18+/m0/s1
InChIKeyHZDVGGXATJSVKB-OOKSDGMUSA-N
MW278.31 g/mol
LogP2.84
Rot. Bonds

About (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

(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 (PubChem CID 21122826) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21122826
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(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
SMILESOC1[C@H]2O[C@H]2c2cc3ccc4ccccc4c3cc2[C@@H]1O
InChIInChI=1S/C18H14O3/c19-15-13-8-12-10(6-5-9-3-1-2-4-11(9)12)7-14(13)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16?,17-,18+/m0/s1
InChIKeyHZDVGGXATJSVKB-OOKSDGMUSA-N
XLogP2.84
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.84
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'}

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Related Compounds

(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
CID 21124222
(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
(16S,18R,19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
CID 3036728
(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
CID 102056041
(3S,5R,6S,7R)-10-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 23254024
(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
5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 15011
(5R,6R)-5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 19487
(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
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
(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
CID 23621324

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC1[C@H]2O[C@H]2c2cc3ccc4ccccc4c3cc2[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is HZDVGGXATJSVKB-OOKSDGMUSA-N. The full InChI is InChI=1S/C18H14O3/c19-15-13-8-12-10(6-5-9-3-1-2-4-11(9)12)7-14(13)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16?,17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 278.31 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21122826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).