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

C30H30O7 — CID 11272037

IUPACdimethyl (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
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@@H]3[C@H]1[C@@H]1C[C@H]3c3c1c(OC)c1ccccc1c3OC)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C30H30O7/c1-33-25-15-7-5-6-8-16(15)26(34-2)20-18-12-17(19(20)25)23-24(18)30(28(32)36-4)22-14-10-9-13(11-14)21(22)29(23,37-30)27(31)35-3/h5-10,13-14,17-18,21-24H,11-12H2,1-4H3/t13-,14+,17-,18+,21+,22-,23-,24+,29+,30-
InChIKeyGMWMUXXHOSXGFP-BQFUXPKLSA-N
MW502.56 g/mol
LogP3.98
Rot. Bonds4

About 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

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 (PubChem CID 11272037) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID11272037
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@@H]3[C@H]1[C@@H]1C[C@H]3c3c1c(OC)c1ccccc1c3OC)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C30H30O7/c1-33-25-15-7-5-6-8-16(15)26(34-2)20-18-12-17(19(20)25)23-24(18)30(28(32)36-4)22-14-10-9-13(11-14)21(22)29(23,37-30)27(31)35-3/h5-10,13-14,17-18,21-24H,11-12H2,1-4H3/t13-,14+,17-,18+,21+,22-,23-,24+,29+,30-
InChIKeyGMWMUXXHOSXGFP-BQFUXPKLSA-N
XLogP3.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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 (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate
CID 11330475
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
(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
trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate
CID 11308580
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
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate
CID 10394889
tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
CID 23245489
(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
CID 98153987
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadec-6-ene-3,10-dicarboxylate
CID 10758670
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12O[C@@](C(=O)OC)([C@@H]3[C@H]1[C@@H]1C[C@H]3c3c1c(OC)c1ccccc1c3OC)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is GMWMUXXHOSXGFP-BQFUXPKLSA-N. The full InChI is InChI=1S/C30H30O7/c1-33-25-15-7-5-6-8-16(15)26(34-2)20-18-12-17(19(20)25)23-24(18)30(28(32)36-4)22-14-10-9-13(11-14)21(22)29(23,37-30)27(31)35-3/h5-10,13-14,17-18,21-24H,11-12H2,1-4H3/t13-,14+,17-,18+,21+,22-,23-,24+,29+,30-.
What are the key properties of 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?
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 has a molecular weight of 502.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11272037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).