(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

C24H31O6P — CID 143873587

IUPAC(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
SMILESCCC1C[C@@]2(P)C3=C(CC[C@]2(C)[C@]24O[C@H]2[C@@H]2O[C@]2(C(C)C)[C@]2(CO2)[C@@]42O[C@@H]12)C(=O)OC3
InChIInChI=1S/C24H31O6P/c1-5-12-8-20(31)14-9-26-18(25)13(14)6-7-19(20,4)23-17(30-23)16-22(28-16,11(2)3)21(10-27-21)24(23)15(12)29-24/h11-12,15-17H,5-10,31H2,1-4H3/t12?,15-,16-,17-,19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyAMFQXWYCNVJFFE-DNQQMESDSA-N
MW446.48 g/mol
LogP2.54
Rot. Bonds2

About (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

(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 (PubChem CID 143873587) has the molecular formula C24H31O6P and a molecular weight of 446.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143873587
Molecular FormulaC24H31O6P
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name(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
SMILESCCC1C[C@@]2(P)C3=C(CC[C@]2(C)[C@]24O[C@H]2[C@@H]2O[C@]2(C(C)C)[C@]2(CO2)[C@@]42O[C@@H]12)C(=O)OC3
InChIInChI=1S/C24H31O6P/c1-5-12-8-20(31)14-9-26-18(25)13(14)6-7-19(20,4)23-17(30-23)16-22(28-16,11(2)3)21(10-27-21)24(23)15(12)29-24/h11-12,15-17H,5-10,31H2,1-4H3/t12?,15-,16-,17-,19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyAMFQXWYCNVJFFE-DNQQMESDSA-N
XLogP2.54
TPSA76.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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,8R,9R,11S,12S,13R)-12,13-dihydroxy-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)-en-8-yl] acetate
CID 11362535
(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
(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one
CID 88930292
(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
(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,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
7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
CID 156848862
(1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 134182873

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1C[C@@]2(P)C3=C(CC[C@]2(C)[C@]24O[C@H]2[C@@H]2O[C@]2(C(C)C)[C@]2(CO2)[C@@]42O[C@@H]12)C(=O)OC3.
What is the InChIKey of (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?
The InChIKey is AMFQXWYCNVJFFE-DNQQMESDSA-N. The full InChI is InChI=1S/C24H31O6P/c1-5-12-8-20(31)14-9-26-18(25)13(14)6-7-19(20,4)23-17(30-23)16-22(28-16,11(2)3)21(10-27-21)24(23)15(12)29-24/h11-12,15-17H,5-10,31H2,1-4H3/t12?,15-,16-,17-,19-,20+,21+,22-,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.48 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143873587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).