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

C22H21ClO4 — CID 18601230

IUPACbenzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
SMILESO=C(CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21)OCc1ccccc1
InChIInChI=1S/C22H21ClO4/c23-15-9-14(7-4-8-19(24)25-12-13-5-2-1-3-6-13)21-16(10-15)20-17(26-21)11-18-22(20)27-18/h1-3,5-6,9-10,17-18,20,22H,4,7-8,11-12H2/t17?,18-,20?,22-/m1/s1
InChIKeySLEXDAOMANFNMF-LPWHEFQBSA-N
MW384.86 g/mol
LogP4.42
Rot. Bonds6

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

benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate (PubChem CID 18601230) has the molecular formula C22H21ClO4 and a molecular weight of 384.86 g/mol. Its IUPAC name is benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
PubChem CID18601230
Molecular FormulaC22H21ClO4
Molecular Weight384.86 g/mol
Exact Mass384.11
IUPAC Namebenzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
SMILESO=C(CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21)OCc1ccccc1
InChIInChI=1S/C22H21ClO4/c23-15-9-14(7-4-8-19(24)25-12-13-5-2-1-3-6-13)21-16(10-15)20-17(26-21)11-18-22(20)27-18/h1-3,5-6,9-10,17-18,20,22H,4,7-8,11-12H2/t17?,18-,20?,22-/m1/s1
InChIKeySLEXDAOMANFNMF-LPWHEFQBSA-N
XLogP4.42
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The IUPAC name of benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate (CID 18601230) is benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate.
What is the SMILES notation for benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The canonical SMILES for benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate is O=C(CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The InChIKey is SLEXDAOMANFNMF-LPWHEFQBSA-N. The full InChI is InChI=1S/C22H21ClO4/c23-15-9-14(7-4-8-19(24)25-12-13-5-2-1-3-6-13)21-16(10-15)20-17(26-21)11-18-22(20)27-18/h1-3,5-6,9-10,17-18,20,22H,4,7-8,11-12H2/t17?,18-,20?,22-/m1/s1.
What are the key properties of benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate has a molecular weight of 384.86 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate is sourced from PubChem (CID 18601230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).