methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate

C19H30O7 — CID 11111448

IUPACmethyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1O[C@H]2C[C@@H](C)C[C@H]3OC(C)(C)OC[C@@H]3O[C@@H]2C[C@H]1O
InChIInChI=1S/C19H30O7/c1-11-7-14-15(9-12(20)13(24-14)5-6-18(21)22-4)25-17-10-23-19(2,3)26-16(17)8-11/h5-6,11-17,20H,7-10H2,1-4H3/b6-5+/t11-,12-,13-,14+,15-,16-,17+/m1/s1
InChIKeyBPYKPDJIZHARDP-YFOWOVKXSA-N
MW370.44 g/mol
LogP1.57
Rot. Bonds2

About methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate

methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate (PubChem CID 11111448) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate
PubChem CID11111448
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namemethyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1O[C@H]2C[C@@H](C)C[C@H]3OC(C)(C)OC[C@@H]3O[C@@H]2C[C@H]1O
InChIInChI=1S/C19H30O7/c1-11-7-14-15(9-12(20)13(24-14)5-6-18(21)22-4)25-17-10-23-19(2,3)26-16(17)8-11/h5-6,11-17,20H,7-10H2,1-4H3/b6-5+/t11-,12-,13-,14+,15-,16-,17+/m1/s1
InChIKeyBPYKPDJIZHARDP-YFOWOVKXSA-N
XLogP1.57
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142006736
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 14101922
[(4aR,6S,7R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 11162449
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
ethyl (2Z)-2-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-2-ylidene]acetate
CID 102321743
1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
CID 12013745
(8aS)-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 142182754

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate (CID 11111448) is methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate is COC(=O)/C=C/[C@H]1O[C@H]2C[C@@H](C)C[C@H]3OC(C)(C)OC[C@@H]3O[C@@H]2C[C@H]1O.
What is the InChIKey of methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate?
The InChIKey is BPYKPDJIZHARDP-YFOWOVKXSA-N. The full InChI is InChI=1S/C19H30O7/c1-11-7-14-15(9-12(20)13(24-14)5-6-18(21)22-4)25-17-10-23-19(2,3)26-16(17)8-11/h5-6,11-17,20H,7-10H2,1-4H3/b6-5+/t11-,12-,13-,14+,15-,16-,17+/m1/s1.
What are the key properties of methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate?
methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate has a molecular weight of 370.44 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate is sourced from PubChem (CID 11111448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).