(10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol

C20H20O4 — CID 163189562

IUPAC(10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol
SMILESCOc1c(O)cc2cc1Oc1ccc(cc1)CC[C@@H](O)/C=C/C=C2
InChIInChI=1S/C20H20O4/c1-23-20-18(22)12-15-4-2-3-5-16(21)9-6-14-7-10-17(11-8-14)24-19(20)13-15/h2-5,7-8,10-13,16,21-22H,6,9H2,1H3/b4-2?,5-3+/t16-/m0/s1
InChIKeyZEZGBCQEBHRYPA-KALHGFMZSA-N
MW324.38 g/mol
LogP4.07
Rot. Bonds1

About (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol

(10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol (PubChem CID 163189562) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol.

Molecular Properties

Compound Name(10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol
PubChem CID163189562
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol
SMILESCOc1c(O)cc2cc1Oc1ccc(cc1)CC[C@@H](O)/C=C/C=C2
InChIInChI=1S/C20H20O4/c1-23-20-18(22)12-15-4-2-3-5-16(21)9-6-14-7-10-17(11-8-14)24-19(20)13-15/h2-5,7-8,10-13,16,21-22H,6,9H2,1H3/b4-2?,5-3+/t16-/m0/s1
InChIKeyZEZGBCQEBHRYPA-KALHGFMZSA-N
XLogP4.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(12R)-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,10,15,18-octaene-5,12-diol
CID 162842279
[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10578706
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-ol
CID 45377506
4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
CID 10948208
4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
CID 15894571
(10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one
CID 10992231
(11Z)-12-amino-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 10915200
19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol
CID 11004659
13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione
CID 171336784
(11E)-12-hydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 71658529
(9S,15S,17S)-6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one
CID 163048824
(12R,25S)-4,5,20,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-30-ol
CID 162943306

Frequently Asked Questions

What is the IUPAC name of (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol?
The IUPAC name of (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol (CID 163189562) is (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol.
What is the SMILES notation for (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol?
The canonical SMILES for (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol is COc1c(O)cc2cc1Oc1ccc(cc1)CC[C@@H](O)/C=C/C=C2.
What is the InChIKey of (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol?
The InChIKey is ZEZGBCQEBHRYPA-KALHGFMZSA-N. The full InChI is InChI=1S/C20H20O4/c1-23-20-18(22)12-15-4-2-3-5-16(21)9-6-14-7-10-17(11-8-14)24-19(20)13-15/h2-5,7-8,10-13,16,21-22H,6,9H2,1H3/b4-2?,5-3+/t16-/m0/s1.
What are the key properties of (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol?
(10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol has a molecular weight of 324.38 g/mol, XLogP of 4.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol is sourced from PubChem (CID 163189562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).