(6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol

C22H22O5 — CID 101345425

IUPAC(6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol
SMILESOc1ccc(C#Cc2cccc3c2C[C@H](O)[C@H](O)C3)c2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C22H22O5/c23-18-7-6-13(16-10-21(26)22(27)11-17(16)18)5-4-12-2-1-3-14-8-19(24)20(25)9-15(12)14/h1-3,6-7,19-27H,8-11H2/t19-,20+,21-,22+/m1/s1
InChIKeyDPRZANBZJSHLDG-MBDNFAEBSA-N
MW366.41 g/mol
LogP0.43
Rot. Bonds

About (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol

(6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol (PubChem CID 101345425) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol.

Molecular Properties

Compound Name(6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol
PubChem CID101345425
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol
SMILESOc1ccc(C#Cc2cccc3c2C[C@H](O)[C@H](O)C3)c2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C22H22O5/c23-18-7-6-13(16-10-21(26)22(27)11-17(16)18)5-4-12-2-1-3-14-8-19(24)20(25)9-15(12)14/h1-3,6-7,19-27H,8-11H2/t19-,20+,21-,22+/m1/s1
InChIKeyDPRZANBZJSHLDG-MBDNFAEBSA-N
XLogP0.43
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol?
The IUPAC name of (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol (CID 101345425) is (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol.
What is the SMILES notation for (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol?
The canonical SMILES for (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol is Oc1ccc(C#Cc2cccc3c2C[C@H](O)[C@H](O)C3)c2c1C[C@H](O)[C@H](O)C2.
What is the InChIKey of (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol?
The InChIKey is DPRZANBZJSHLDG-MBDNFAEBSA-N. The full InChI is InChI=1S/C22H22O5/c23-18-7-6-13(16-10-21(26)22(27)11-17(16)18)5-4-12-2-1-3-14-8-19(24)20(25)9-15(12)14/h1-3,6-7,19-27H,8-11H2/t19-,20+,21-,22+/m1/s1.
What are the key properties of (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol?
(6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol has a molecular weight of 366.41 g/mol, XLogP of 0.43, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-[2-[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethynyl]-5,6,7,8-tetrahydronaphthalene-1,6,7-triol is sourced from PubChem (CID 101345425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).