ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate

C20H22O4 — CID 135013602

IUPACethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate
SMILESCCOC(=O)CC1O[C@@H]2c3ccccc3C3OC4C5CC(C14)C2C35
InChIInChI=1S/C20H22O4/c1-2-22-14(21)8-13-15-11-7-12-17-16(11)18(23-13)9-5-3-4-6-10(9)19(17)24-20(12)15/h3-6,11-13,15-20H,2,7-8H2,1H3/t11?,12?,13?,15?,16?,17?,18-,19?,20?/m1/s1
InChIKeyKYLVHNDORULFTM-GIXUKVMXSA-N
MW326.39 g/mol
LogP3.03
Rot. Bonds3

About ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate

ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate (PubChem CID 135013602) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate
PubChem CID135013602
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Nameethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate
SMILESCCOC(=O)CC1O[C@@H]2c3ccccc3C3OC4C5CC(C14)C2C35
InChIInChI=1S/C20H22O4/c1-2-22-14(21)8-13-15-11-7-12-17-16(11)18(23-13)9-5-3-4-6-10(9)19(17)24-20(12)15/h3-6,11-13,15-20H,2,7-8H2,1H3/t11?,12?,13?,15?,16?,17?,18-,19?,20?/m1/s1
InChIKeyKYLVHNDORULFTM-GIXUKVMXSA-N
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate (CID 135013602) is ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate is CCOC(=O)CC1O[C@@H]2c3ccccc3C3OC4C5CC(C14)C2C35.
What is the InChIKey of ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate?
The InChIKey is KYLVHNDORULFTM-GIXUKVMXSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-22-14(21)8-13-15-11-7-12-17-16(11)18(23-13)9-5-3-4-6-10(9)19(17)24-20(12)15/h3-6,11-13,15-20H,2,7-8H2,1H3/t11?,12?,13?,15?,16?,17?,18-,19?,20?/m1/s1.
What are the key properties of ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate?
ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate has a molecular weight of 326.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate is sourced from PubChem (CID 135013602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).