(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde

C20H28O3 — CID 130227793

IUPAC(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde
SMILESC=C1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)CC[C@H]4C[C@@H]3C(=O)O4)CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12-4-5-15-14(11-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(22)23-13/h11,13-17H,1,4-10H2,2-3H3/t13-,14-,15-,16-,17+,19+,20+/m0/s1
InChIKeyFPBSWMRRPQAXLH-ROXGUQAASA-N
MW316.44 g/mol
LogP3.92
Rot. Bonds2

About (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde

(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde (PubChem CID 130227793) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde
PubChem CID130227793
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde
SMILESC=C1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)CC[C@H]4C[C@@H]3C(=O)O4)CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12-4-5-15-14(11-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(22)23-13/h11,13-17H,1,4-10H2,2-3H3/t13-,14-,15-,16-,17+,19+,20+/m0/s1
InChIKeyFPBSWMRRPQAXLH-ROXGUQAASA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde with MolForge

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Related Compounds

(1S,3R,4S,7R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
CID 101666175
(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 154497096
(3S,5S,9R,10S,13R,14R,17R)-10,13-Dimethyl-17-[(S)-1-oxopropan-2-yl]-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl Acetate
CID 102233161
(1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one
CID 101316867
Fujenal
CID 139586009
(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one
CID 163195256
6-Methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 85385829
(1R,2S,6R,8R,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 11064768
(1R,2S,5R)-2-[(3aS,4S,7aR)-4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl]-6-methylidenebicyclo[3.2.1]octane-1-carbaldehyde
CID 12309910
[(1S,3S,4R)-4-[(4R,7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate
CID 57890560
[(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate
CID 58349589
2-(3a,10b-dimethyl-3,6-dioxo-4,5,5a,6a,7,8,9,10,10a,10c-decahydro-1H-indeno[1,2-e][2]benzofuran-8-yl)prop-2-enal
CID 154720436

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
The IUPAC name of (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde (CID 130227793) is (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde.
What is the SMILES notation for (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
The canonical SMILES for (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde is C=C1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)CC[C@H]4C[C@@H]3C(=O)O4)CC[C@]12C.
What is the InChIKey of (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
The InChIKey is FPBSWMRRPQAXLH-ROXGUQAASA-N. The full InChI is InChI=1S/C20H28O3/c1-12-4-5-15-14(11-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(22)23-13/h11,13-17H,1,4-10H2,2-3H3/t13-,14-,15-,16-,17+,19+,20+/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde is sourced from PubChem (CID 130227793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).