(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal

C19H32O5 — CID 138970580

IUPAC(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
SMILESC=CC[C@@H]1OC2(C[C@@H](O)[C@@H]1C)O[C@H]([C@H](CC=O)OC)[C@H](C)C2(C)C
InChIInChI=1S/C19H32O5/c1-7-8-15-12(2)14(21)11-19(23-15)18(4,5)13(3)17(24-19)16(22-6)9-10-20/h7,10,12-17,21H,1,8-9,11H2,2-6H3/t12-,13-,14+,15-,16-,17-,19?/m0/s1
InChIKeyPSWJQFZGPYJHPB-AMOSUHFWSA-N
MW340.46 g/mol
LogP2.71
Rot. Bonds6

About (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal

(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal (PubChem CID 138970580) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal.

Molecular Properties

Compound Name(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
PubChem CID138970580
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
SMILESC=CC[C@@H]1OC2(C[C@@H](O)[C@@H]1C)O[C@H]([C@H](CC=O)OC)[C@H](C)C2(C)C
InChIInChI=1S/C19H32O5/c1-7-8-15-12(2)14(21)11-19(23-15)18(4,5)13(3)17(24-19)16(22-6)9-10-20/h7,10,12-17,21H,1,8-9,11H2,2-6H3/t12-,13-,14+,15-,16-,17-,19?/m0/s1
InChIKeyPSWJQFZGPYJHPB-AMOSUHFWSA-N
XLogP2.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal with MolForge

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Related Compounds

(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520565
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520569
(4S,5R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520975
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 77665993
(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one
CID 10853734
3-[2-(2-Butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
CID 10891859
ethyl (2S,3R)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate
CID 25058566
(4R,5R)-5-[(1S,3S,4R)-3-hydroxy-1-methoxy-4-methylhex-5-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
CID 101352344
(4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
CID 101352346
(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
CID 101352347
ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate
CID 102393965
(7R,9R,10R,12Z)-10-tert-butyl-2,3-dihydroxy-4,7,9,11,16,16-hexamethyl-15,17-dioxatricyclo[11.4.0.02,6]heptadeca-4,12-diene-6-carbaldehyde
CID 144402874

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal?
The IUPAC name of (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal (CID 138970580) is (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal.
What is the SMILES notation for (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal?
The canonical SMILES for (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal is C=CC[C@@H]1OC2(C[C@@H](O)[C@@H]1C)O[C@H]([C@H](CC=O)OC)[C@H](C)C2(C)C.
What is the InChIKey of (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal?
The InChIKey is PSWJQFZGPYJHPB-AMOSUHFWSA-N. The full InChI is InChI=1S/C19H32O5/c1-7-8-15-12(2)14(21)11-19(23-15)18(4,5)13(3)17(24-19)16(22-6)9-10-20/h7,10,12-17,21H,1,8-9,11H2,2-6H3/t12-,13-,14+,15-,16-,17-,19?/m0/s1.
What are the key properties of (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal?
(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal has a molecular weight of 340.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal is sourced from PubChem (CID 138970580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).