(1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one

C21H22O6 — CID 25125272

IUPAC(1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C=C1C4=C(CC[C@@]13C)C(=O)OC4)[C@@]21CO1
InChIInChI=1S/C21H22O6/c1-9(2)19-14(26-19)15-21(27-15)17(3)5-4-10-11(7-23-16(10)22)12(17)6-13-20(21,25-13)18(19)8-24-18/h6,9,13-15H,4-5,7-8H2,1-3H3/t13-,14-,15-,17-,18+,19-,20+,21+/m0/s1
InChIKeyLEYDPITXSZQKHD-BZUHFFHZSA-N
MW370.40 g/mol
LogP1.43
Rot. Bonds1

About (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one

(1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one (PubChem CID 25125272) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one
PubChem CID25125272
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C=C1C4=C(CC[C@@]13C)C(=O)OC4)[C@@]21CO1
InChIInChI=1S/C21H22O6/c1-9(2)19-14(26-19)15-21(27-15)17(3)5-4-10-11(7-23-16(10)22)12(17)6-13-20(21,25-13)18(19)8-24-18/h6,9,13-15H,4-5,7-8H2,1-3H3/t13-,14-,15-,17-,18+,19-,20+,21+/m0/s1
InChIKeyLEYDPITXSZQKHD-BZUHFFHZSA-N
XLogP1.43
TPSA76.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one with MolForge

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Related Compounds

(1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one
CID 10361026
(1R,2S,4S,5S,7S,8R,9S,11S,14R)-12-ethyl-1-methyl-14-phosphanyl-7-propan-2-ylspiro[3,6,10,17-tetraoxaheptacyclo[12.7.0.02,4.02,9.05,7.09,11.015,19]henicos-15(19)-ene-8,2'-oxirane]-18-one
CID 143873587
(1S,2S,4S,5S,7S,8S,9R,11S,13S)-8-hydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8-carbaldehyde
CID 149100334
(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 58607276
(1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 163735304
(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
CID 129034488
(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one
CID 144602715
(1S,2S,4S,5S,7S,9S,11S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
CID 51340235
(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one
CID 10474535
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297651
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one?
The IUPAC name of (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one (CID 25125272) is (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one?
The canonical SMILES for (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C=C1C4=C(CC[C@@]13C)C(=O)OC4)[C@@]21CO1.
What is the InChIKey of (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one?
The InChIKey is LEYDPITXSZQKHD-BZUHFFHZSA-N. The full InChI is InChI=1S/C21H22O6/c1-9(2)19-14(26-19)15-21(27-15)17(3)5-4-10-11(7-23-16(10)22)12(17)6-13-20(21,25-13)18(19)8-24-18/h6,9,13-15H,4-5,7-8H2,1-3H3/t13-,14-,15-,17-,18+,19-,20+,21+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one?
(1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one has a molecular weight of 370.40 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one is sourced from PubChem (CID 25125272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).