benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate

C21H19ClO5 — CID 18631954

IUPACbenzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate
SMILESO=C(COCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21)OCc1ccccc1
InChIInChI=1S/C21H19ClO5/c22-14-6-13(10-24-11-18(23)25-9-12-4-2-1-3-5-12)20-15(7-14)19-16(26-20)8-17-21(19)27-17/h1-7,16-17,19,21H,8-11H2/t16?,17-,19?,21-/m1/s1
InChIKeySBESAASCEVYRDU-OQOZKDDRSA-N
MW386.83 g/mol
LogP3.62
Rot. Bonds6

About benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate

benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate (PubChem CID 18631954) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate
PubChem CID18631954
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Namebenzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate
SMILESO=C(COCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21)OCc1ccccc1
InChIInChI=1S/C21H19ClO5/c22-14-6-13(10-24-11-18(23)25-9-12-4-2-1-3-5-12)20-15(7-14)19-16(26-20)8-17-21(19)27-17/h1-7,16-17,19,21H,8-11H2/t16?,17-,19?,21-/m1/s1
InChIKeySBESAASCEVYRDU-OQOZKDDRSA-N
XLogP3.62
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate with MolForge

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Related Compounds

ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate
CID 18601311
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CID 102940348
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
The IUPAC name of benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate (CID 18631954) is benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate.
What is the SMILES notation for benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
The canonical SMILES for benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate is O=C(COCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
The InChIKey is SBESAASCEVYRDU-OQOZKDDRSA-N. The full InChI is InChI=1S/C21H19ClO5/c22-14-6-13(10-24-11-18(23)25-9-12-4-2-1-3-5-12)20-15(7-14)19-16(26-20)8-17-21(19)27-17/h1-7,16-17,19,21H,8-11H2/t16?,17-,19?,21-/m1/s1.
What are the key properties of benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate has a molecular weight of 386.83 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate is sourced from PubChem (CID 18631954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).