(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol

C16H14O4 — CID 125496010

IUPAC(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol
SMILESOc1ccc(O)c2c1[C@H]1c3ccccc3[C@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C16H14O4/c17-9-5-6-10(18)14-12-8-4-2-1-3-7(8)11(13(9)14)15(19)16(12)20/h1-6,11-12,15-20H/t11-,12-,15-,16+/m1/s1
InChIKeyJMSZTUFDISEGSN-BHTHQVBYSA-N
MW270.28 g/mol
LogP1.41
Rot. Bonds

About (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol

(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol (PubChem CID 125496010) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol.

Molecular Properties

Compound Name(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol
PubChem CID125496010
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol
SMILESOc1ccc(O)c2c1[C@H]1c3ccccc3[C@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C16H14O4/c17-9-5-6-10(18)14-12-8-4-2-1-3-7(8)11(13(9)14)15(19)16(12)20/h1-6,11-12,15-20H/t11-,12-,15-,16+/m1/s1
InChIKeyJMSZTUFDISEGSN-BHTHQVBYSA-N
XLogP1.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol with MolForge

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Related Compounds

(1S,16R)-hexacyclo[14.6.2.02,15.04,13.06,11.017,22]tetracosa-2,4,6,8,10,12,14,17,19,21-decaene-23,24-diol
CID 57387958
(1R,8R,15S,16S)-4,5-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-diol
CID 129387695
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,10-diol
CID 102091760
(15S,17R)-15,17-dimethyltetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-ol
CID 10515770
ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol
CID 169156412
9H-thioxanthene-1,9-diol
CID 71345506
(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 11198523
(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
CID 163042385
(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one
CID 123952264
2-(dioxiran-3-yl)phenol
CID 87283547
pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene
CID 12885776
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

Frequently Asked Questions

What is the IUPAC name of (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol?
The IUPAC name of (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol (CID 125496010) is (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol.
What is the SMILES notation for (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol?
The canonical SMILES for (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol is Oc1ccc(O)c2c1[C@H]1c3ccccc3[C@H]2[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol?
The InChIKey is JMSZTUFDISEGSN-BHTHQVBYSA-N. The full InChI is InChI=1S/C16H14O4/c17-9-5-6-10(18)14-12-8-4-2-1-3-7(8)11(13(9)14)15(19)16(12)20/h1-6,11-12,15-20H/t11-,12-,15-,16+/m1/s1.
What are the key properties of (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol?
(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol has a molecular weight of 270.28 g/mol, XLogP of 1.41, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol is sourced from PubChem (CID 125496010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).