(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

C20H30O3 — CID 10781843

IUPAC(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@]1(C)CC[C@@H](O)[C@@]2(C)C1CC=C(C=O)[C@@H]2C=O
InChIInChI=1S/C20H30O3/c1-14(2)6-5-10-19(3)11-9-18(23)20(4)16(13-22)15(12-21)7-8-17(19)20/h6-7,12-13,16-18,23H,5,8-11H2,1-4H3/t16-,17?,18+,19+,20+/m0/s1
InChIKeyNHYBPWAMQZZGHQ-BUWZGVTHSA-N
MW318.46 g/mol
LogP3.86
Rot. Bonds5

About (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (PubChem CID 10781843) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
PubChem CID10781843
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@]1(C)CC[C@@H](O)[C@@]2(C)C1CC=C(C=O)[C@@H]2C=O
InChIInChI=1S/C20H30O3/c1-14(2)6-5-10-19(3)11-9-18(23)20(4)16(13-22)15(12-21)7-8-17(19)20/h6-7,12-13,16-18,23H,5,8-11H2,1-4H3/t16-,17?,18+,19+,20+/m0/s1
InChIKeyNHYBPWAMQZZGHQ-BUWZGVTHSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.86
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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Related Compounds

(1R,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 14285716
(1R,4aR,5S,6S,8S,8aS)-6-chloro-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 162888735
(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 15764841
(1R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
CID 50987575
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
[(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] acetate
CID 156589006
8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 72998777
(5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate
CID 14543713
(6R,9aS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3,5,5a,7,8,9b-hexahydrobenzo[g][2]benzofuran-1,9-dione
CID 10639144
[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10784766
(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysene-4a-carboxylic acid
CID 23425819

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The IUPAC name of (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (CID 10781843) is (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.
What is the SMILES notation for (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The canonical SMILES for (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is CC(C)=CCC[C@]1(C)CC[C@@H](O)[C@@]2(C)C1CC=C(C=O)[C@@H]2C=O.
What is the InChIKey of (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The InChIKey is NHYBPWAMQZZGHQ-BUWZGVTHSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)6-5-10-19(3)11-9-18(23)20(4)16(13-22)15(12-21)7-8-17(19)20/h6-7,12-13,16-18,23H,5,8-11H2,1-4H3/t16-,17?,18+,19+,20+/m0/s1.
What are the key properties of (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
(1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R,8aS)-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is sourced from PubChem (CID 10781843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).