1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione

C15H18O6 — CID 4690470

IUPAC1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione
SMILESC=C(C)C1C2OC(=O)C1C1(O)CC3OCC1(C)C2OC3=O
InChIInChI=1S/C15H18O6/c1-6(2)8-9-13(17)20-10(8)11-14(3)5-19-7(12(16)21-11)4-15(9,14)18/h7-11,18H,1,4-5H2,2-3H3
InChIKeyIUMVWQYSCJFYAJ-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.19
Rot. Bonds1

About 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione

1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione (PubChem CID 4690470) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione.

Molecular Properties

Compound Name1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione
PubChem CID4690470
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione
SMILESC=C(C)C1C2OC(=O)C1C1(O)CC3OCC1(C)C2OC3=O
InChIInChI=1S/C15H18O6/c1-6(2)8-9-13(17)20-10(8)11-14(3)5-19-7(12(16)21-11)4-15(9,14)18/h7-11,18H,1,4-5H2,2-3H3
InChIKeyIUMVWQYSCJFYAJ-UHFFFAOYSA-N
XLogP0.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155929809
(3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 88590523
(1S,2R,3S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
CID 162976968
(1R,8S,9S,12R,13R,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,8S,9S,12R,13R,14S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 146030216
(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155899911
(1R,3R,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 57402144
(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 177426839
[(2R,6R,7R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] acetate
CID 129317023
(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one
CID 132519201
(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
CID 154585488
(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 163055230
1-(2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl)ethyl tetradecanoate
CID 163126339

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione?
The IUPAC name of 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione (CID 4690470) is 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione.
What is the SMILES notation for 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione?
The canonical SMILES for 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione is C=C(C)C1C2OC(=O)C1C1(O)CC3OCC1(C)C2OC3=O.
What is the InChIKey of 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione?
The InChIKey is IUMVWQYSCJFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-6(2)8-9-13(17)20-10(8)11-14(3)5-19-7(12(16)21-11)4-15(9,14)18/h7-11,18H,1,4-5H2,2-3H3.
What are the key properties of 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione?
1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione has a molecular weight of 294.30 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione is sourced from PubChem (CID 4690470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).