(1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde

C16H20O3 — CID 11983297

IUPAC(1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde
SMILESCO[C@@]1(C)c2c(C=C(C)C)ccc(C=O)c2C[C@@H]1O
InChIInChI=1S/C16H20O3/c1-10(2)7-11-5-6-12(9-17)13-8-14(18)16(3,19-4)15(11)13/h5-7,9,14,18H,8H2,1-4H3/t14-,16+/m0/s1
InChIKeyKMSQYTBBXIHDHE-GOEBONIOSA-N
MW260.33 g/mol
LogP2.70
Rot. Bonds3

About (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde

(1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde (PubChem CID 11983297) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde
PubChem CID11983297
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde
SMILESCO[C@@]1(C)c2c(C=C(C)C)ccc(C=O)c2C[C@@H]1O
InChIInChI=1S/C16H20O3/c1-10(2)7-11-5-6-12(9-17)13-8-14(18)16(3,19-4)15(11)13/h5-7,9,14,18H,8H2,1-4H3/t14-,16+/m0/s1
InChIKeyKMSQYTBBXIHDHE-GOEBONIOSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde?
The IUPAC name of (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde (CID 11983297) is (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde.
What is the SMILES notation for (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde?
The canonical SMILES for (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde is CO[C@@]1(C)c2c(C=C(C)C)ccc(C=O)c2C[C@@H]1O.
What is the InChIKey of (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde?
The InChIKey is KMSQYTBBXIHDHE-GOEBONIOSA-N. The full InChI is InChI=1S/C16H20O3/c1-10(2)7-11-5-6-12(9-17)13-8-14(18)16(3,19-4)15(11)13/h5-7,9,14,18H,8H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde?
(1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde has a molecular weight of 260.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde is sourced from PubChem (CID 11983297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).