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

C35H54O9 — CID 163155666

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 hexadecanoate
SMILESC=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCCCC)C(=O)O3)C1(C)C2O
InChIInChI=1S/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)41-22(4)23-20-34(44-31(23)38)29-30(43-29)35(40)26-25(21(2)3)27(42-32(26)39)28(37)33(34,35)5/h22-23,25-30,37,40H,2,6-20H2,1,3-5H3
InChIKeyOZXFOGKLROCDLU-UHFFFAOYSA-N
MW618.81 g/mol
LogP5.33
Rot. Bonds17

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 hexadecanoate

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 (PubChem CID 163155666) has the molecular formula C35H54O9 and a molecular weight of 618.81 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 hexadecanoate.

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 hexadecanoate
PubChem CID163155666
Molecular FormulaC35H54O9
Molecular Weight618.81 g/mol
Exact Mass618.38
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 hexadecanoate
SMILESC=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCCCC)C(=O)O3)C1(C)C2O
InChIInChI=1S/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)41-22(4)23-20-34(44-31(23)38)29-30(43-29)35(40)26-25(21(2)3)27(42-32(26)39)28(37)33(34,35)5/h22-23,25-30,37,40H,2,6-20H2,1,3-5H3
InChIKeyOZXFOGKLROCDLU-UHFFFAOYSA-N
XLogP5.33
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 55.33
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 tetradecanoate
CID 163126339
(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 hexadecanoate?
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 hexadecanoate (CID 163155666) 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 hexadecanoate.
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 hexadecanoate?
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 hexadecanoate is C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCCCC)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 hexadecanoate?
The InChIKey is OZXFOGKLROCDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)41-22(4)23-20-34(44-31(23)38)29-30(43-29)35(40)26-25(21(2)3)27(42-32(26)39)28(37)33(34,35)5/h22-23,25-30,37,40H,2,6-20H2,1,3-5H3.
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 hexadecanoate?
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 has a molecular weight of 618.81 g/mol, XLogP of 5.33, 17 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 hexadecanoate is sourced from PubChem (CID 163155666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).