[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate

C24H30O10 — CID 38346727

IUPAC[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C/C)[C@]2(O)CC[C@]2(C)CC(=O)[C@@]1(C(=C)C(=O)OC)O2
InChIInChI=1S/C24H30O10/c1-7-15-20(29)33-22(5)11-17(32-18(27)13(2)12-25)24(14(3)19(28)31-6)16(26)10-21(4,34-24)8-9-23(15,22)30/h7,17,25,30H,2-3,8-12H2,1,4-6H3/b15-7-/t17-,21+,22+,23+,24+/m0/s1
InChIKeyKGEPWHDEEFCDEU-KWIQQZBJSA-N
MW478.49 g/mol
LogP0.84
Rot. Bonds5

About [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate

[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 38346727) has the molecular formula C24H30O10 and a molecular weight of 478.49 g/mol. Its IUPAC name is [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID38346727
Molecular FormulaC24H30O10
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C/C)[C@]2(O)CC[C@]2(C)CC(=O)[C@@]1(C(=C)C(=O)OC)O2
InChIInChI=1S/C24H30O10/c1-7-15-20(29)33-22(5)11-17(32-18(27)13(2)12-25)24(14(3)19(28)31-6)16(26)10-21(4,34-24)8-9-23(15,22)30/h7,17,25,30H,2-3,8-12H2,1,4-6H3/b15-7-/t17-,21+,22+,23+,24+/m0/s1
InChIKeyKGEPWHDEEFCDEU-KWIQQZBJSA-N
XLogP0.84
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate (CID 38346727) is [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C/C)[C@]2(O)CC[C@]2(C)CC(=O)[C@@]1(C(=C)C(=O)OC)O2.
What is the InChIKey of [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is KGEPWHDEEFCDEU-KWIQQZBJSA-N. The full InChI is InChI=1S/C24H30O10/c1-7-15-20(29)33-22(5)11-17(32-18(27)13(2)12-25)24(14(3)19(28)31-6)16(26)10-21(4,34-24)8-9-23(15,22)30/h7,17,25,30H,2-3,8-12H2,1,4-6H3/b15-7-/t17-,21+,22+,23+,24+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate?
[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 478.49 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 38346727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).