tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate

C29H32O10 — CID 101052362

IUPACtetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C5CC([C@H]34)[C@H]3[C@@H]4C[C@H]([C@@H]53)[C@@H]3[C@H]4[C@@]4(C(=O)OC)O[C@@]34C(=O)OC)[C@@H]12
InChIInChI=1S/C29H32O10/c1-34-22(30)26-18-10-6-11(19(18)27(26,38-26)23(31)35-2)15-9-5-8(14(10)15)16-12-7-13(17(9)16)21-20(12)28(24(32)36-3)29(21,39-28)25(33)37-4/h8-21H,5-7H2,1-4H3/t8?,9?,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,26-,27+,28+,29-
InChIKeyNHPIOTWSKUNIDY-LFKKIGROSA-N
MW540.57 g/mol
LogP0.60
Rot. Bonds4

About tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate

tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate (PubChem CID 101052362) has the molecular formula C29H32O10 and a molecular weight of 540.57 g/mol. Its IUPAC name is tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
PubChem CID101052362
Molecular FormulaC29H32O10
Molecular Weight540.57 g/mol
Exact Mass540.20
IUPAC Nametetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C5CC([C@H]34)[C@H]3[C@@H]4C[C@H]([C@@H]53)[C@@H]3[C@H]4[C@@]4(C(=O)OC)O[C@@]34C(=O)OC)[C@@H]12
InChIInChI=1S/C29H32O10/c1-34-22(30)26-18-10-6-11(19(18)27(26,38-26)23(31)35-2)15-9-5-8(14(10)15)16-12-7-13(17(9)16)21-20(12)28(24(32)36-3)29(21,39-28)25(33)37-4/h8-21H,5-7H2,1-4H3/t8?,9?,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,26-,27+,28+,29-
InChIKeyNHPIOTWSKUNIDY-LFKKIGROSA-N
XLogP0.60
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate?
The IUPAC name of tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate (CID 101052362) is tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate.
What is the SMILES notation for tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate?
The canonical SMILES for tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate is COC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C5CC([C@H]34)[C@H]3[C@@H]4C[C@H]([C@@H]53)[C@@H]3[C@H]4[C@@]4(C(=O)OC)O[C@@]34C(=O)OC)[C@@H]12.
What is the InChIKey of tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate?
The InChIKey is NHPIOTWSKUNIDY-LFKKIGROSA-N. The full InChI is InChI=1S/C29H32O10/c1-34-22(30)26-18-10-6-11(19(18)27(26,38-26)23(31)35-2)15-9-5-8(14(10)15)16-12-7-13(17(9)16)21-20(12)28(24(32)36-3)29(21,39-28)25(33)37-4/h8-21H,5-7H2,1-4H3/t8?,9?,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,26-,27+,28+,29-.
What are the key properties of tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate?
tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate has a molecular weight of 540.57 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate is sourced from PubChem (CID 101052362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).