2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde

C22H38O4 — CID 100974657

IUPAC2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde
SMILESCC(C)(C)OC1CC[C@H]2[C@@H]3CC[C@@](O)(CO)[C@](C)(CC=O)[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O4/c1-19(2,3)26-18-7-6-16-15-8-11-22(25,14-24)21(5,12-13-23)17(15)9-10-20(16,18)4/h13,15-18,24-25H,6-12,14H2,1-5H3/t15-,16-,17-,18?,20-,21+,22+/m0/s1
InChIKeyHZIODGCRHJYDLQ-RCFAOIAISA-N
MW366.54 g/mol
LogP3.73
Rot. Bonds4

About 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde

2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde (PubChem CID 100974657) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde
PubChem CID100974657
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde
SMILESCC(C)(C)OC1CC[C@H]2[C@@H]3CC[C@@](O)(CO)[C@](C)(CC=O)[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O4/c1-19(2,3)26-18-7-6-16-15-8-11-22(25,14-24)21(5,12-13-23)17(15)9-10-20(16,18)4/h13,15-18,24-25H,6-12,14H2,1-5H3/t15-,16-,17-,18?,20-,21+,22+/m0/s1
InChIKeyHZIODGCRHJYDLQ-RCFAOIAISA-N
XLogP3.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde with MolForge

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Related Compounds

(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348
methyl (2Z)-2-[(3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetate
CID 10830578
7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
CID 12944118
methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate
CID 545691
(3S,3aS,5aR,6S,9aR,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 99738434
2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde
CID 10968542
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
CID 101175565
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
[(4S,5R,8R,9S,10R,13S,14S,17S)-4-formyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11198799
methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate
CID 123890479
methyl 3-[(3S,3aS,5aS,6R,7S,9aR,9bS)-7-butyl-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-8-oxo-1,2,3,4,5,5a,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 22213601
(3R,3aR,5aS,10aR,11aS,11bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-8-one
CID 90411152

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde?
The IUPAC name of 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde (CID 100974657) is 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde?
The canonical SMILES for 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde is CC(C)(C)OC1CC[C@H]2[C@@H]3CC[C@@](O)(CO)[C@](C)(CC=O)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde?
The InChIKey is HZIODGCRHJYDLQ-RCFAOIAISA-N. The full InChI is InChI=1S/C22H38O4/c1-19(2,3)26-18-7-6-16-15-8-11-22(25,14-24)21(5,12-13-23)17(15)9-10-20(16,18)4/h13,15-18,24-25H,6-12,14H2,1-5H3/t15-,16-,17-,18?,20-,21+,22+/m0/s1.
What are the key properties of 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde?
2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde has a molecular weight of 366.54 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde is sourced from PubChem (CID 100974657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).