(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one

C24H38O5 — CID 102163048

IUPAC(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one
SMILESCC(C)[C@H]1CC[C@@H](C)C2CC[C@@]3(C)OC(=O)O[C@@]34C2[C@@H]2OC(C)(C)OC[C@@H]2C[C@@H]14
InChIInChI=1S/C24H38O5/c1-13(2)16-8-7-14(3)17-9-10-23(6)24(29-21(25)28-23)18(16)11-15-12-26-22(4,5)27-20(15)19(17)24/h13-20H,7-12H2,1-6H3/t14-,15+,16-,17?,18+,19?,20-,23-,24+/m1/s1
InChIKeyJCSHOTCAUPHWRF-QVKWVUEGSA-N
MW406.56 g/mol
LogP5.17
Rot. Bonds1

About (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one

(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one (PubChem CID 102163048) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one.

Molecular Properties

Compound Name(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one
PubChem CID102163048
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one
SMILESCC(C)[C@H]1CC[C@@H](C)C2CC[C@@]3(C)OC(=O)O[C@@]34C2[C@@H]2OC(C)(C)OC[C@@H]2C[C@@H]14
InChIInChI=1S/C24H38O5/c1-13(2)16-8-7-14(3)17-9-10-23(6)24(29-21(25)28-23)18(16)11-15-12-26-22(4,5)27-20(15)19(17)24/h13-20H,7-12H2,1-6H3/t14-,15+,16-,17?,18+,19?,20-,23-,24+/m1/s1
InChIKeyJCSHOTCAUPHWRF-QVKWVUEGSA-N
XLogP5.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one with MolForge

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Related Compounds

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CID 139091362
(1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol
CID 44606431
(1R,2R,6S,7S,9R)-4,4,7,12,12-pentamethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
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(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
CID 117069869
(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one
CID 146167392
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
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(4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one
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(1R,5S,6S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane
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(4R,6S)-2,2,5-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1,3-dioxane
CID 11003579
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-oxooxolane-2-carboxamide
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2,2,5-trimethyl-5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopentan-1-one
CID 23154684

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one?
The IUPAC name of (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one (CID 102163048) is (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one.
What is the SMILES notation for (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one?
The canonical SMILES for (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one is CC(C)[C@H]1CC[C@@H](C)C2CC[C@@]3(C)OC(=O)O[C@@]34C2[C@@H]2OC(C)(C)OC[C@@H]2C[C@@H]14.
What is the InChIKey of (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one?
The InChIKey is JCSHOTCAUPHWRF-QVKWVUEGSA-N. The full InChI is InChI=1S/C24H38O5/c1-13(2)16-8-7-14(3)17-9-10-23(6)24(29-21(25)28-23)18(16)11-15-12-26-22(4,5)27-20(15)19(17)24/h13-20H,7-12H2,1-6H3/t14-,15+,16-,17?,18+,19?,20-,23-,24+/m1/s1.
What are the key properties of (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one?
(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one has a molecular weight of 406.56 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one is sourced from PubChem (CID 102163048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).