(1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde

C31H52O2 — CID 89337034

IUPAC(1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCCC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(C=O)CC=C(C)C[C@@H]1C
InChIInChI=1S/C31H52O2/c1-10-11-25-29(8)15-14-26(33)28(6,7)24(29)13-16-30(25,9)27(4,5)18-19-31(21-32)17-12-22(2)20-23(31)3/h12,21,23-25H,10-11,13-20H2,1-9H3/t23-,24-,25+,29-,30+,31+/m0/s1
InChIKeyZCGAEHWHKAVFOD-AGEMNXOTSA-N
MW456.76 g/mol
LogP8.58
Rot. Bonds7

About (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde

(1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 89337034) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID89337034
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCCC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(C=O)CC=C(C)C[C@@H]1C
InChIInChI=1S/C31H52O2/c1-10-11-25-29(8)15-14-26(33)28(6,7)24(29)13-16-30(25,9)27(4,5)18-19-31(21-32)17-12-22(2)20-23(31)3/h12,21,23-25H,10-11,13-20H2,1-9H3/t23-,24-,25+,29-,30+,31+/m0/s1
InChIKeyZCGAEHWHKAVFOD-AGEMNXOTSA-N
XLogP8.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde (CID 89337034) is (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde is CCC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(C=O)CC=C(C)C[C@@H]1C.
What is the InChIKey of (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is ZCGAEHWHKAVFOD-AGEMNXOTSA-N. The full InChI is InChI=1S/C31H52O2/c1-10-11-25-29(8)15-14-26(33)28(6,7)24(29)13-16-30(25,9)27(4,5)18-19-31(21-32)17-12-22(2)20-23(31)3/h12,21,23-25H,10-11,13-20H2,1-9H3/t23-,24-,25+,29-,30+,31+/m0/s1.
What are the key properties of (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
(1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 456.76 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 89337034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).