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

C33H50O9 — CID 163126339

IUPAC1-(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
SMILESC=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)C1(C)C2O
InChIInChI=1S/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3
InChIKeyDKZOQKYOEKTNQN-UHFFFAOYSA-N
MW590.75 g/mol
LogP4.55
Rot. Bonds15

About 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

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 (PubChem CID 163126339) has the molecular formula C33H50O9 and a molecular weight of 590.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID163126339
Molecular FormulaC33H50O9
Molecular Weight590.75 g/mol
Exact Mass590.35
IUPAC Name1-(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
SMILESC=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)C1(C)C2O
InChIInChI=1S/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3
InChIKeyDKZOQKYOEKTNQN-UHFFFAOYSA-N
XLogP4.55
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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 hexadecanoate
CID 163155666
(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,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
CID 162898078
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
1-(hydroxyamino)ethyl octadecanoate
CID 175042232
(1-decanoyloxy-2-oxopropyl) decanoate
CID 87879463
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
1-morpholin-2-ylethyl decanoate
CID 174600549
2-methylprop-2-enyl octadecanoate
CID 21312845
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)C1(C)C2O.
What is the InChIKey of 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?
The InChIKey is DKZOQKYOEKTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 590.75 g/mol, XLogP of 4.55, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163126339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).