but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate

C20H26O7 — CID 162895425

IUPACbut-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate
SMILESC=C1C(=O)OC2C1CC(O)C1(C)C(OC(=O)OC(C)=CC)CC3OC3(C)C21
InChIInChI=1S/C20H26O7/c1-6-9(2)24-18(23)25-13-8-14-20(5,27-14)16-15-11(10(3)17(22)26-15)7-12(21)19(13,16)4/h6,11-16,21H,3,7-8H2,1-2,4-5H3
InChIKeyJLUWJRKKMCCEBA-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.48
Rot. Bonds2

About but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate

but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate (PubChem CID 162895425) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate.

Molecular Properties

Compound Namebut-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate
PubChem CID162895425
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Namebut-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate
SMILESC=C1C(=O)OC2C1CC(O)C1(C)C(OC(=O)OC(C)=CC)CC3OC3(C)C21
InChIInChI=1S/C20H26O7/c1-6-9(2)24-18(23)25-13-8-14-20(5,27-14)16-15-11(10(3)17(22)26-15)7-12(21)19(13,16)4/h6,11-16,21H,3,7-8H2,1-2,4-5H3
InChIKeyJLUWJRKKMCCEBA-UHFFFAOYSA-N
XLogP2.48
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,6S,8R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
CID 162936386
(1S,6S,9R,10S,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 118701113
(1S,2S,6R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 163016795
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
CID 162842218
[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163
[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
CID 102180779
[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate
CID 162947636
(4,8,9-trihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 163045318
[4,9-dihydroxy-8a-methyl-8-(2-methylbut-2-enoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylbut-2-enoate
CID 163026959
[(3aS,5aR,6R,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
CID 16756556
(1R,3S,6S,10S,11S,12S,14R)-3,12-dimethyl-7-methylidene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one
CID 10912307

Frequently Asked Questions

What is the IUPAC name of but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate?
The IUPAC name of but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate (CID 162895425) is but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate.
What is the SMILES notation for but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate?
The canonical SMILES for but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate is C=C1C(=O)OC2C1CC(O)C1(C)C(OC(=O)OC(C)=CC)CC3OC3(C)C21.
What is the InChIKey of but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate?
The InChIKey is JLUWJRKKMCCEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-6-9(2)24-18(23)25-13-8-14-20(5,27-14)16-15-11(10(3)17(22)26-15)7-12(21)19(13,16)4/h6,11-16,21H,3,7-8H2,1-2,4-5H3.
What are the key properties of but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate?
but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate has a molecular weight of 378.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-en-2-yl (8-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl) carbonate is sourced from PubChem (CID 162895425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).