tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate

C29H28O11 — CID 11295827

IUPACtetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C(=O)OC)O[C@@]1(C(=O)OC)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1c2c(OC)c2ccccc2c1OC
InChIInChI=1S/C29H28O11/c1-34-22-12-9-7-8-10-13(12)23(35-2)17-15-11-14(16(17)22)18-19(15)29(27(33)39-6)21(25(31)37-4)20(24(30)36-3)28(18,40-29)26(32)38-5/h7-10,14-15,18-19H,11H2,1-6H3/t14-,15+,18-,19+,28-,29+
InChIKeyBSDWZZFBUBAPKE-VYVAYDAZSA-N
MW552.53 g/mol
LogP2.18
Rot. Bonds6

About tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate

tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate (PubChem CID 11295827) has the molecular formula C29H28O11 and a molecular weight of 552.53 g/mol. Its IUPAC name is tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate
PubChem CID11295827
Molecular FormulaC29H28O11
Molecular Weight552.53 g/mol
Exact Mass552.16
IUPAC Nametetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C(=O)OC)O[C@@]1(C(=O)OC)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1c2c(OC)c2ccccc2c1OC
InChIInChI=1S/C29H28O11/c1-34-22-12-9-7-8-10-13(12)23(35-2)17-15-11-14(16(17)22)18-19(15)29(27(33)39-6)21(25(31)37-4)20(24(30)36-3)28(18,40-29)26(32)38-5/h7-10,14-15,18-19H,11H2,1-6H3/t14-,15+,18-,19+,28-,29+
InChIKeyBSDWZZFBUBAPKE-VYVAYDAZSA-N
XLogP2.18
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate with MolForge

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Related Compounds

dimethyl 14,21-dimethoxy-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-6,13,15,17,19,21-hexaene-3,10-dicarboxylate
CID 72778262
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-14,21-dimethoxy-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-6,13,15,17,19,21-hexaene-3,10-dicarboxylate
CID 11272037
(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride
CID 101057057
ditert-butyl (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarboxylate
CID 101057056
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CID 10538992

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate?
The IUPAC name of tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate (CID 11295827) is tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(C(=O)OC)O[C@@]1(C(=O)OC)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1c2c(OC)c2ccccc2c1OC.
What is the InChIKey of tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate?
The InChIKey is BSDWZZFBUBAPKE-VYVAYDAZSA-N. The full InChI is InChI=1S/C29H28O11/c1-34-22-12-9-7-8-10-13(12)23(35-2)17-15-11-14(16(17)22)18-19(15)29(27(33)39-6)21(25(31)37-4)20(24(30)36-3)28(18,40-29)26(32)38-5/h7-10,14-15,18-19H,11H2,1-6H3/t14-,15+,18-,19+,28-,29+.
What are the key properties of tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate?
tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate has a molecular weight of 552.53 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate is sourced from PubChem (CID 11295827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).