(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol

C20H28O4 — CID 102194917

IUPAC(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
SMILESCC(C)(O)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3
InChIInChI=1S/C20H28O4/c1-18(2)6-5-7-20-10-24-13(9-14(18)20)11-8-12(19(3,4)23)16(21)17(22)15(11)20/h8,13-14,21-23H,5-7,9-10H2,1-4H3/t13-,14-,20+/m0/s1
InChIKeyIFNZKLIYPYMPMH-PJSUUKDQSA-N
MW332.44 g/mol
LogP3.86
Rot. Bonds1

About (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol

(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol (PubChem CID 102194917) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol.

Molecular Properties

Compound Name(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
PubChem CID102194917
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
SMILESCC(C)(O)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3
InChIInChI=1S/C20H28O4/c1-18(2)6-5-7-20-10-24-13(9-14(18)20)11-8-12(19(3,4)23)16(21)17(22)15(11)20/h8,13-14,21-23H,5-7,9-10H2,1-4H3/t13-,14-,20+/m0/s1
InChIKeyIFNZKLIYPYMPMH-PJSUUKDQSA-N
XLogP3.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol?
The IUPAC name of (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol (CID 102194917) is (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol.
What is the SMILES notation for (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol?
The canonical SMILES for (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol is CC(C)(O)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3.
What is the InChIKey of (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol?
The InChIKey is IFNZKLIYPYMPMH-PJSUUKDQSA-N. The full InChI is InChI=1S/C20H28O4/c1-18(2)6-5-7-20-10-24-13(9-14(18)20)11-8-12(19(3,4)23)16(21)17(22)15(11)20/h8,13-14,21-23H,5-7,9-10H2,1-4H3/t13-,14-,20+/m0/s1.
What are the key properties of (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol?
(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol has a molecular weight of 332.44 g/mol, XLogP of 3.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol is sourced from PubChem (CID 102194917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).