(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde

C15H26O2 — CID 166445420

IUPAC(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@H]2C=O
InChIInChI=1S/C15H26O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4,17)12(14)10-16/h10-12,17H,5-9H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyVFEGFYDOZRRTMN-OSRDXIQISA-N
MW238.37 g/mol
LogP3.18
Rot. Bonds1

About (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde

(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 166445420) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
PubChem CID166445420
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@H]2C=O
InChIInChI=1S/C15H26O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4,17)12(14)10-16/h10-12,17H,5-9H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyVFEGFYDOZRRTMN-OSRDXIQISA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diaporol D
CID 15098673
Diaporol B
CID 71453063
Diaporol I
CID 71461981
2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
CID 14845520
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
CID 101321336
(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 44559305
Eutyscoparin E
CID 164611525
2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
CID 163049043
(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
CID 46837459
Dihydrogrindelaldehyde
CID 10606633
2-[(3R,4aR,10aS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
CID 100916655
2-[(3S,4aR,10aS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
CID 100916656

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (CID 166445420) is (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@H]2C=O.
What is the InChIKey of (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is VFEGFYDOZRRTMN-OSRDXIQISA-N. The full InChI is InChI=1S/C15H26O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4,17)12(14)10-16/h10-12,17H,5-9H2,1-4H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 238.37 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 166445420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).