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

C29H34O7 — CID 101057056

IUPACditert-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
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C(=O)OC(C)(C)C)O[C@@]21C(=O)OC(C)(C)C
InChIInChI=1S/C29H34O7/c1-26(2,3)34-24(30)28-20-16-13-17(21(20)29(28,36-28)25(31)35-27(4,5)6)19-18(16)22(32-7)14-11-9-10-12-15(14)23(19)33-8/h9-12,16-17,20-21H,13H2,1-8H3/t16-,17+,20-,21+,28-,29+
InChIKeyCKGDLEASIYJIQT-MPGNTFSZSA-N
MW494.58 g/mol
LogP4.88
Rot. Bonds4

About 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

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 (PubChem CID 101057056) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID101057056
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Nameditert-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
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C(=O)OC(C)(C)C)O[C@@]21C(=O)OC(C)(C)C
InChIInChI=1S/C29H34O7/c1-26(2,3)34-24(30)28-20-16-13-17(21(20)29(28,36-28)25(31)35-27(4,5)6)19-18(16)22(32-7)14-11-9-10-12-15(14)23(19)33-8/h9-12,16-17,20-21H,13H2,1-8H3/t16-,17+,20-,21+,28-,29+
InChIKeyCKGDLEASIYJIQT-MPGNTFSZSA-N
XLogP4.88
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
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
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
CID 98153987
tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682722
ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
CID 10950448
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C(=O)OC(C)(C)C)O[C@@]21C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is CKGDLEASIYJIQT-MPGNTFSZSA-N. The full InChI is InChI=1S/C29H34O7/c1-26(2,3)34-24(30)28-20-16-13-17(21(20)29(28,36-28)25(31)35-27(4,5)6)19-18(16)22(32-7)14-11-9-10-12-15(14)23(19)33-8/h9-12,16-17,20-21H,13H2,1-8H3/t16-,17+,20-,21+,28-,29+.
What are the key properties of 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?
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 has a molecular weight of 494.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101057056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).