methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate

C23H29NO6 — CID 162994365

IUPACmethyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
SMILESC=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@@H](C(=C)C)[C@H](O)C=C2C(=O)O[C@H]1[C@H]2N(C)C
InChIInChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/t13-,16+,19+,20-,21+/m0/s1
InChIKeyDOCIQYRCMKIGGP-DKXPRCSGSA-N
MW415.49 g/mol
LogP2.62
Rot. Bonds4

About methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate

methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate (PubChem CID 162994365) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
PubChem CID162994365
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namemethyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
SMILESC=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@@H](C(=C)C)[C@H](O)C=C2C(=O)O[C@H]1[C@H]2N(C)C
InChIInChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/t13-,16+,19+,20-,21+/m0/s1
InChIKeyDOCIQYRCMKIGGP-DKXPRCSGSA-N
XLogP2.62
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate with MolForge

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Related Compounds

methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 74052259
methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 15720530
methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate
CID 163002033
methyl (1R,3S,7R,8S,13R,15S,16R)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
CID 54704072
(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
CID 10593413
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
CID 10785747
methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
CID 162988251
methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 146399097
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate
CID 122582517

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate?
The IUPAC name of methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate (CID 162994365) is methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate.
What is the SMILES notation for methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate?
The canonical SMILES for methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate is C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@@H](C(=C)C)[C@H](O)C=C2C(=O)O[C@H]1[C@H]2N(C)C.
What is the InChIKey of methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate?
The InChIKey is DOCIQYRCMKIGGP-DKXPRCSGSA-N. The full InChI is InChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/t13-,16+,19+,20-,21+/m0/s1.
What are the key properties of methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate?
methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate is sourced from PubChem (CID 162994365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).