(3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

C20H28O3 — CID 11162884

IUPAC(3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
SMILESC[C@H](CO)C1=C2[C@H]3CC=C(C=O)CC(=O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H28O3/c1-13(11-21)15-6-7-19(2)8-9-20(3)16(18(15)19)5-4-14(12-22)10-17(20)23/h4,12-13,16,21H,5-11H2,1-3H3/t13-,16-,19-,20-/m1/s1
InChIKeyQCQNVTLNEHGTQY-SFNSOECISA-N
MW316.44 g/mol
LogP3.62
Rot. Bonds3

About (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

(3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde (PubChem CID 11162884) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde.

Molecular Properties

Compound Name(3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
PubChem CID11162884
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
SMILESC[C@H](CO)C1=C2[C@H]3CC=C(C=O)CC(=O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H28O3/c1-13(11-21)15-6-7-19(2)8-9-20(3)16(18(15)19)5-4-14(12-22)10-17(20)23/h4,12-13,16,21H,5-11H2,1-3H3/t13-,16-,19-,20-/m1/s1
InChIKeyQCQNVTLNEHGTQY-SFNSOECISA-N
XLogP3.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The IUPAC name of (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde (CID 11162884) is (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde.
What is the SMILES notation for (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The canonical SMILES for (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde is C[C@H](CO)C1=C2[C@H]3CC=C(C=O)CC(=O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The InChIKey is QCQNVTLNEHGTQY-SFNSOECISA-N. The full InChI is InChI=1S/C20H28O3/c1-13(11-21)15-6-7-19(2)8-9-20(3)16(18(15)19)5-4-14(12-22)10-17(20)23/h4,12-13,16,21H,5-11H2,1-3H3/t13-,16-,19-,20-/m1/s1.
What are the key properties of (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
(3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,10aR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde is sourced from PubChem (CID 11162884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).