(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol

C14H18O5 — CID 101064555

IUPAC(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
SMILESCCO[C@@]1(OC)[C@H]2O[C@H](c3ccccc32)[C@]1(O)OC
InChIInChI=1S/C14H18O5/c1-4-18-14(17-3)12-10-8-6-5-7-9(10)11(19-12)13(14,15)16-2/h5-8,11-12,15H,4H2,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyMRKDIWNWAHREHG-RFGFWPKPSA-N
MW266.29 g/mol
LogP1.53
Rot. Bonds4

About (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol

(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol (PubChem CID 101064555) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol.

Molecular Properties

Compound Name(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
PubChem CID101064555
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
SMILESCCO[C@@]1(OC)[C@H]2O[C@H](c3ccccc32)[C@]1(O)OC
InChIInChI=1S/C14H18O5/c1-4-18-14(17-3)12-10-8-6-5-7-9(10)11(19-12)13(14,15)16-2/h5-8,11-12,15H,4H2,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyMRKDIWNWAHREHG-RFGFWPKPSA-N
XLogP1.53
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 15467580
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
N-[1-[(1S,3R)-3-methoxy-1,3-dihydro-2-benzofuran-1-yl]cyclopentyl]hydroxylamine
CID 10514759
(2S,3R)-N,N-diethyl-3-(2-methoxyphenyl)oxirane-2-carboxamide
CID 56601477
5-benzhydrylidene-2-ethoxy-2-methoxyfuran
CID 15437024
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128
(1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate
CID 10342627
16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride
CID 15223479
ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613813

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol?
The IUPAC name of (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol (CID 101064555) is (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol.
What is the SMILES notation for (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol?
The canonical SMILES for (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol is CCO[C@@]1(OC)[C@H]2O[C@H](c3ccccc32)[C@]1(O)OC.
What is the InChIKey of (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol?
The InChIKey is MRKDIWNWAHREHG-RFGFWPKPSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-18-14(17-3)12-10-8-6-5-7-9(10)11(19-12)13(14,15)16-2/h5-8,11-12,15H,4H2,1-3H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol?
(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol has a molecular weight of 266.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol is sourced from PubChem (CID 101064555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).