(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol

C18H16O4 — CID 164664851

IUPAC(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
SMILESOC1c2ccc3c(ccc4ccccc43)c2[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H16O4/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(20)18(22)17(15)21/h1-8,15-22H/t15?,16-,17-,18+/m0/s1
InChIKeyZCFVVVKVNJPHDJ-XFYFCPPXSA-N
MW296.32 g/mol
LogP1.80
Rot. Bonds

About (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol

(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol (PubChem CID 164664851) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
PubChem CID164664851
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
SMILESOC1c2ccc3c(ccc4ccccc43)c2[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H16O4/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(20)18(22)17(15)21/h1-8,15-22H/t15?,16-,17-,18+/m0/s1
InChIKeyZCFVVVKVNJPHDJ-XFYFCPPXSA-N
XLogP1.80
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol
CID 10450253
(16R,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol
CID 10360195
pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
CID 174715167
chrysene;iron
CID 157379031
(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol
CID 23254026
ethene;picene
CID 175286520
(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
methane;1-methylphenanthrene
CID 175001905
(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
phenanthrene;pyrene;triphenylene
CID 162115949

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol?
The IUPAC name of (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol (CID 164664851) is (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol.
What is the SMILES notation for (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol?
The canonical SMILES for (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol is OC1c2ccc3c(ccc4ccccc43)c2[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol?
The InChIKey is ZCFVVVKVNJPHDJ-XFYFCPPXSA-N. The full InChI is InChI=1S/C18H16O4/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(20)18(22)17(15)21/h1-8,15-22H/t15?,16-,17-,18+/m0/s1.
What are the key properties of (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol?
(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol has a molecular weight of 296.32 g/mol, XLogP of 1.80, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol is sourced from PubChem (CID 164664851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).