(2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal

C21H38O5 — CID 10809191

IUPAC(2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
SMILESCC[C@@H](C=O)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O)O2)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C21H38O5/c1-6-17(12-22)7-8-18-15(4)20(24)16(5)21(25-18)10-9-13(2)19(26-21)11-14(3)23/h12-20,23-24H,6-11H2,1-5H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyYDSBKNQBXGIPSC-ZARWHTSASA-N
MW370.53 g/mol
LogP3.31
Rot. Bonds7

About (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal

(2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal (PubChem CID 10809191) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal.

Molecular Properties

Compound Name(2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
PubChem CID10809191
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name(2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
SMILESCC[C@@H](C=O)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O)O2)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C21H38O5/c1-6-17(12-22)7-8-18-15(4)20(24)16(5)21(25-18)10-9-13(2)19(26-21)11-14(3)23/h12-20,23-24H,6-11H2,1-5H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyYDSBKNQBXGIPSC-ZARWHTSASA-N
XLogP3.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid
CID 78350428
1-[(2R,4S,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 21628077
1-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 21628079
[6-(6-Hydroxy-4-methoxy-2-methyl-nonyl)-4-methoxymethoxy-tetrahydro-pyran-2-yl]-acetic acid
CID 46844934
methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate
CID 71504305
(5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one
CID 134974665
2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-yl]acetaldehyde
CID 145945189
7-Ethyl-3,9,11,13-tetrahydroxy-2,4,8,12,14,16-hexamethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 9802777
methyl (2S,3S,5S)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docosanoate
CID 13817956
(2S,3S,5S)-2-ethyl-3-hydroxy-5-[(tetrahydro-2H-pyran-2-yl) oxy]docosanoic acid
CID 13817958
3-Nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid
CID 14388265
2-Hexyl-3-hydroxy-5-[(tetrahydro-2H-pyran-2-yl)oxy]-hexadecanoic Acid
CID 14852585

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal?
The IUPAC name of (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal (CID 10809191) is (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal.
What is the SMILES notation for (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal?
The canonical SMILES for (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal is CC[C@@H](C=O)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O)O2)[C@H](C)[C@H](O)[C@@H]1C.
What is the InChIKey of (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal?
The InChIKey is YDSBKNQBXGIPSC-ZARWHTSASA-N. The full InChI is InChI=1S/C21H38O5/c1-6-17(12-22)7-8-18-15(4)20(24)16(5)21(25-18)10-9-13(2)19(26-21)11-14(3)23/h12-20,23-24H,6-11H2,1-5H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal?
(2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal has a molecular weight of 370.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal is sourced from PubChem (CID 10809191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).