3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate

C27H36O6 — CID 24764751

IUPAC3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
SMILESCC(C)CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23OC2C[C@H]2[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIInChI=1S/C27H36O6/c1-15(2)7-11-31-24(30)19-13-16-12-17(28)4-8-25(16,3)27-21(32-27)14-20-18(23(19)27)5-9-26(20)10-6-22(29)33-26/h12,15,18-21,23H,4-11,13-14H2,1-3H3/t18-,19-,20+,21?,23-,25+,26-,27-/m1/s1
InChIKeyRSRWGUPNWNNBBJ-QRWVXIMESA-N
MW456.58 g/mol
LogP4.15
Rot. Bonds4

About 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate

3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate (PubChem CID 24764751) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate.

Molecular Properties

Compound Name3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
PubChem CID24764751
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
SMILESCC(C)CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23OC2C[C@H]2[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIInChI=1S/C27H36O6/c1-15(2)7-11-31-24(30)19-13-16-12-17(28)4-8-25(16,3)27-21(32-27)14-20-18(23(19)27)5-9-26(20)10-6-22(29)33-26/h12,15,18-21,23H,4-11,13-14H2,1-3H3/t18-,19-,20+,21?,23-,25+,26-,27-/m1/s1
InChIKeyRSRWGUPNWNNBBJ-QRWVXIMESA-N
XLogP4.15
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate with MolForge

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Related Compounds

methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
3-[(2S,14S,15S)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 90755275
3-[(1R,2S,14R,15S,17R)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 18600762
(2S,14R,15S,17S)-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 22833809
(1R,2S,9R,14R,15S,17R)-N-methoxy-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 89372582
(1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-9-(2-oxoacetyl)spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione;rubidium(1+)
CID 59769803
potassium 3-(14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl)propanoate
CID 23671921
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
CID 46781471
methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
CID 89374453
methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 87602739

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate?
The IUPAC name of 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate (CID 24764751) is 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate.
What is the SMILES notation for 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate?
The canonical SMILES for 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate is CC(C)CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23OC2C[C@H]2[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13.
What is the InChIKey of 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate?
The InChIKey is RSRWGUPNWNNBBJ-QRWVXIMESA-N. The full InChI is InChI=1S/C27H36O6/c1-15(2)7-11-31-24(30)19-13-16-12-17(28)4-8-25(16,3)27-21(32-27)14-20-18(23(19)27)5-9-26(20)10-6-22(29)33-26/h12,15,18-21,23H,4-11,13-14H2,1-3H3/t18-,19-,20+,21?,23-,25+,26-,27-/m1/s1.
What are the key properties of 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate?
3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (1R,2S,9R,10R,11R,14R,15S)-2-methyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate is sourced from PubChem (CID 24764751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).