(1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C20H30O4 — CID 15479231

IUPAC(1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC(C)[C@@]1([C@H]2C(=O)CC[C@@H]3[C@]2(C)CCC[C@]3(C)C=O)CCC(=O)O1
InChIInChI=1S/C20H30O4/c1-13(2)20(11-8-16(23)24-20)17-14(22)6-7-15-18(3,12-21)9-5-10-19(15,17)4/h12-13,15,17H,5-11H2,1-4H3/t15-,17-,18+,19-,20+/m0/s1
InChIKeyQMBXKSMIBPTQGN-MVBLQPKNSA-N
MW334.46 g/mol
LogP3.71
Rot. Bonds3

About (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 15479231) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID15479231
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC(C)[C@@]1([C@H]2C(=O)CC[C@@H]3[C@]2(C)CCC[C@]3(C)C=O)CCC(=O)O1
InChIInChI=1S/C20H30O4/c1-13(2)20(11-8-16(23)24-20)17-14(22)6-7-15-18(3,12-21)9-5-10-19(15,17)4/h12-13,15,17H,5-11H2,1-4H3/t15-,17-,18+,19-,20+/m0/s1
InChIKeyQMBXKSMIBPTQGN-MVBLQPKNSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aR,5S)-1,4a,6-Trimethyl-5-[2-(2-oxo-tetrahydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 10594033
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-tetrahydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 10807790
[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 11779242
Dihydrogrindelaldehyde
CID 10606633
[(4S,4aR,5S,7R,8S,8aR)-5-acetyloxy-4-formyl-7,8-dimethyl-8-[2-(2-oxooxolan-3-yl)ethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-yl]methyl acetate
CID 172447010
6,6,9a-Trimethyl-decahydronaphtho[1,2-c]furan-1,4-dione
CID 559211
6,9a-Dimethyl-2,7-dioxododecahydronaphtho[2,1-b]furan-6-carbaldehyde
CID 363005
7-Oxodihydrodrimenin
CID 162881933
2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 135035011
[(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 46218504
2-[(2'S,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
CID 10244665
ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate
CID 10638549

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 15479231) is (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is CC(C)[C@@]1([C@H]2C(=O)CC[C@@H]3[C@]2(C)CCC[C@]3(C)C=O)CCC(=O)O1.
What is the InChIKey of (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is QMBXKSMIBPTQGN-MVBLQPKNSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)20(11-8-16(23)24-20)17-14(22)6-7-15-18(3,12-21)9-5-10-19(15,17)4/h12-13,15,17H,5-11H2,1-4H3/t15-,17-,18+,19-,20+/m0/s1.
What are the key properties of (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 334.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-propan-2-yloxolan-2-yl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 15479231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).