(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate

C28H42O5 — CID 139595950

IUPAC(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC3OC4(CCCCO4)C(C)C32)C1
InChIInChI=1S/C28H42O5/c1-16-25-23(33-28(16)10-5-6-12-31-28)14-22-20-8-7-18-13-19(32-17(2)29)9-11-26(18,3)21(20)15-24(30)27(22,25)4/h16,18-23,25H,5-15H2,1-4H3
InChIKeyLQHPUHRUAHGURO-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.30
Rot. Bonds1

About (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate

(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate (PubChem CID 139595950) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate.

Molecular Properties

Compound Name(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
PubChem CID139595950
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC3OC4(CCCCO4)C(C)C32)C1
InChIInChI=1S/C28H42O5/c1-16-25-23(33-28(16)10-5-6-12-31-28)14-22-20-8-7-18-13-19(32-17(2)29)9-11-26(18,3)21(20)15-24(30)27(22,25)4/h16,18-23,25H,5-15H2,1-4H3
InChIKeyLQHPUHRUAHGURO-UHFFFAOYSA-N
XLogP5.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 100966056
[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 44667315
[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 139050477
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
CID 5190301
[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19S)-4',8,10,14-tetramethyl-7,11-dioxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
CID 101470243
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87636035
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid
CID 68960783
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
(5'R,7S,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 16728674
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105

Frequently Asked Questions

What is the IUPAC name of (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate?
The IUPAC name of (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate (CID 139595950) is (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate.
What is the SMILES notation for (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate?
The canonical SMILES for (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate is CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC3OC4(CCCCO4)C(C)C32)C1.
What is the InChIKey of (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate?
The InChIKey is LQHPUHRUAHGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-16-25-23(33-28(16)10-5-6-12-31-28)14-22-20-8-7-18-13-19(32-17(2)29)9-11-26(18,3)21(20)15-24(30)27(22,25)4/h16,18-23,25H,5-15H2,1-4H3.
What are the key properties of (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate?
(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate has a molecular weight of 458.64 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate is sourced from PubChem (CID 139595950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).