(5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde

C14H20O2 — CID 102034774

IUPAC(5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde
SMILESCC1=CC(C)(C)[C@H]2C1=C(C=O)[C@H](C)C[C@@H]2O
InChIInChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3/t8-,11+,13-/m1/s1
InChIKeyMUCYVPPEJHYFEC-YDEJPDAXSA-N
MW220.31 g/mol
LogP2.48
Rot. Bonds1

About (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde

(5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde (PubChem CID 102034774) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde.

Molecular Properties

Compound Name(5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde
PubChem CID102034774
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde
SMILESCC1=CC(C)(C)[C@H]2C1=C(C=O)[C@H](C)C[C@@H]2O
InChIInChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3/t8-,11+,13-/m1/s1
InChIKeyMUCYVPPEJHYFEC-YDEJPDAXSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.48
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

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Anhydromicromonal
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(4S)-4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
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(1R,2E,5E,8S,9R)-8-hydroxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
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2-[(1S,3aR,7aS)-2-hydroxy-1,3a,4,7a-tetramethyl-6-oxo-1,7-dihydroinden-5-yl]acetaldehyde
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Brasilanone E
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(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
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(3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976611
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde?
The IUPAC name of (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde (CID 102034774) is (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde.
What is the SMILES notation for (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde?
The canonical SMILES for (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde is CC1=CC(C)(C)[C@H]2C1=C(C=O)[C@H](C)C[C@@H]2O.
What is the InChIKey of (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde?
The InChIKey is MUCYVPPEJHYFEC-YDEJPDAXSA-N. The full InChI is InChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3/t8-,11+,13-/m1/s1.
What are the key properties of (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde?
(5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde has a molecular weight of 220.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde is sourced from PubChem (CID 102034774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).