(2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal

C27H42O5 — CID 135046205

IUPAC(2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal
SMILESC[C@H](C=O)[C@H]1CCC2C3CC4(OCCO4)[C@H]4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H42O5/c1-16(15-28)18-6-7-19-17-13-27(29-10-11-30-27)23-12-21-22(32-24(2,3)31-21)14-26(23,5)20(17)8-9-25(18,19)4/h15-23H,6-14H2,1-5H3/t16-,17?,18-,19?,20?,21+,22-,23+,25-,26-/m1/s1
InChIKeyLYIXEEDYXYRHQX-JOZCDFRPSA-N
MW446.63 g/mol
LogP4.96
Rot. Bonds2

About (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal

(2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal (PubChem CID 135046205) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal
PubChem CID135046205
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal
SMILESC[C@H](C=O)[C@H]1CCC2C3CC4(OCCO4)[C@H]4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H42O5/c1-16(15-28)18-6-7-19-17-13-27(29-10-11-30-27)23-12-21-22(32-24(2,3)31-21)14-26(23,5)20(17)8-9-25(18,19)4/h15-23H,6-14H2,1-5H3/t16-,17?,18-,19?,20?,21+,22-,23+,25-,26-/m1/s1
InChIKeyLYIXEEDYXYRHQX-JOZCDFRPSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal with MolForge

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Related Compounds

(E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hept-4-en-3-ol
CID 11387013
(2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol
CID 10698368
(2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol
CID 10907449
(2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol
CID 10416851
2-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 154098351
2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 166065585
(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dioxolane]-3-ol
CID 99566048
(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 174288951
(3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 24796030
(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566088
(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068
(1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one
CID 10392808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal?
The IUPAC name of (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal (CID 135046205) is (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal.
What is the SMILES notation for (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal?
The canonical SMILES for (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal is C[C@H](C=O)[C@H]1CCC2C3CC4(OCCO4)[C@H]4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal?
The InChIKey is LYIXEEDYXYRHQX-JOZCDFRPSA-N. The full InChI is InChI=1S/C27H42O5/c1-16(15-28)18-6-7-19-17-13-27(29-10-11-30-27)23-12-21-22(32-24(2,3)31-21)14-26(23,5)20(17)8-9-25(18,19)4/h15-23H,6-14H2,1-5H3/t16-,17?,18-,19?,20?,21+,22-,23+,25-,26-/m1/s1.
What are the key properties of (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal?
(2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal has a molecular weight of 446.63 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal is sourced from PubChem (CID 135046205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).