13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione

C20H26O6 — CID 162871569

IUPAC13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione
SMILESCC=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)CC3OC(=O)C1(C)C32
InChIInChI=1S/C20H26O6/c1-6-11(3)20(23)19(5)16-13(24-17(19)22)7-10(2)12-8-15(21)18(4,25-12)9-14(16)26-20/h6,8,10,13-14,16,23H,7,9H2,1-5H3
InChIKeyCHVCBWJHQLHSFQ-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.26
Rot. Bonds1

About 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione

13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione (PubChem CID 162871569) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione.

Molecular Properties

Compound Name13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione
PubChem CID162871569
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione
SMILESCC=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)CC3OC(=O)C1(C)C32
InChIInChI=1S/C20H26O6/c1-6-11(3)20(23)19(5)16-13(24-17(19)22)7-10(2)12-8-15(21)18(4,25-12)9-14(16)26-20/h6,8,10,13-14,16,23H,7,9H2,1-5H3
InChIKeyCHVCBWJHQLHSFQ-UHFFFAOYSA-N
XLogP2.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione with MolForge

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Related Compounds

(1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione
CID 54757367
13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
CID 162941384
[(2R,4R,8S,9R,11S)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162971539
(2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione
CID 146030024
[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748
[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
CID 163106796
[2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylbut-2-enoate
CID 162847249
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162985925
[(4R,8S,9R,11S)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate
CID 95790384
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate
CID 163040603
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10125106

Frequently Asked Questions

What is the IUPAC name of 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
The IUPAC name of 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione (CID 162871569) is 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione.
What is the SMILES notation for 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
The canonical SMILES for 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione is CC=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)CC3OC(=O)C1(C)C32.
What is the InChIKey of 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
The InChIKey is CHVCBWJHQLHSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-11(3)20(23)19(5)16-13(24-17(19)22)7-10(2)12-8-15(21)18(4,25-12)9-14(16)26-20/h6,8,10,13-14,16,23H,7,9H2,1-5H3.
What are the key properties of 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione has a molecular weight of 362.42 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione is sourced from PubChem (CID 162871569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).