(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde

C21H32O7 — CID 38349587

IUPAC(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
SMILESC[C@@H]1CC[C@@]23CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]12C(C=O)=CC3(C)C
InChIInChI=1S/C21H32O7/c1-11-4-6-20-7-5-14(21(11,20)12(9-22)8-19(20,2)3)28-18-17(26)16(25)15(24)13(10-23)27-18/h8-9,11,13-18,23-26H,4-7,10H2,1-3H3/t11-,13-,14-,15-,16+,17-,18+,20+,21+/m1/s1
InChIKeyCPNJZUTZDMXCTF-XKWFVAMFSA-N
MW396.48 g/mol
LogP0.53
Rot. Bonds4

About (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde

(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde (PubChem CID 38349587) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
PubChem CID38349587
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
SMILESC[C@@H]1CC[C@@]23CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]12C(C=O)=CC3(C)C
InChIInChI=1S/C21H32O7/c1-11-4-6-20-7-5-14(21(11,20)12(9-22)8-19(20,2)3)28-18-17(26)16(25)15(24)13(10-23)27-18/h8-9,11,13-18,23-26H,4-7,10H2,1-3H3/t11-,13-,14-,15-,16+,17-,18+,20+,21+/m1/s1
InChIKeyCPNJZUTZDMXCTF-XKWFVAMFSA-N
XLogP0.53
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde with MolForge

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Related Compounds

(4aR)-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 146159606
4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099253
(1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099254
(3R,4S,4aR,5S)-3-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 45359171
2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990708
2-(hydroxymethyl)-6-(3,3,5-trimethyloxan-4-yl)oxyoxane-3,4,5-triol
CID 91451783
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
4-[2-[(1S,2R,4aR,6R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 51683887
4-[2-[(1R,2S,4aR,6S,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 38362716
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
CID 101214487
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 101009027

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde?
The IUPAC name of (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde (CID 38349587) is (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde.
What is the SMILES notation for (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde?
The canonical SMILES for (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde is C[C@@H]1CC[C@@]23CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]12C(C=O)=CC3(C)C.
What is the InChIKey of (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde?
The InChIKey is CPNJZUTZDMXCTF-XKWFVAMFSA-N. The full InChI is InChI=1S/C21H32O7/c1-11-4-6-20-7-5-14(21(11,20)12(9-22)8-19(20,2)3)28-18-17(26)16(25)15(24)13(10-23)27-18/h8-9,11,13-18,23-26H,4-7,10H2,1-3H3/t11-,13-,14-,15-,16+,17-,18+,20+,21+/m1/s1.
What are the key properties of (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde?
(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde has a molecular weight of 396.48 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde is sourced from PubChem (CID 38349587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).