(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal

C20H34O2 — CID 162939506

IUPAC(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@H](C=O)CCO)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,14,16-18,21H,5,7-13H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyNJXUBJUMGUWYCE-DEPCRRQNSA-N
MW306.49 g/mol
LogP4.76
Rot. Bonds6

About (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal

(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal (PubChem CID 162939506) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal.

Molecular Properties

Compound Name(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
PubChem CID162939506
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@H](C=O)CCO)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,14,16-18,21H,5,7-13H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyNJXUBJUMGUWYCE-DEPCRRQNSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal?
The IUPAC name of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal (CID 162939506) is (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal.
What is the SMILES notation for (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal?
The canonical SMILES for (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal is CC1=CCC[C@@H]2[C@@](C)(CC[C@H](C=O)CCO)[C@H](C)CC[C@@]12C.
What is the InChIKey of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal?
The InChIKey is NJXUBJUMGUWYCE-DEPCRRQNSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,14,16-18,21H,5,7-13H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal?
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal has a molecular weight of 306.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal is sourced from PubChem (CID 162939506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).