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

C20H30O3 — CID 140798767

IUPAC(3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-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/C20H30O3/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/h11,13-18,22H,1,4-10H2,2-3H3/t13-,14-,15-,16-,17+,18?,19+,20+/m0/s1
InChIKeyAPHHVLGTVMYMRE-ZRNYCUNTSA-N
MW318.46 g/mol
LogP3.71
Rot. Bonds2

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

(3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde (PubChem CID 140798767) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde
PubChem CID140798767
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-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/C20H30O3/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/h11,13-18,22H,1,4-10H2,2-3H3/t13-,14-,15-,16-,17+,18?,19+,20+/m0/s1
InChIKeyAPHHVLGTVMYMRE-ZRNYCUNTSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.71
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'}

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

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Related Compounds

(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde
CID 130227781
(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
CID 163465888
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 129044813
(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde
CID 173483399
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
CID 130227363
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 143095782
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
CID 118969632
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 122536963

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
The IUPAC name of (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde (CID 140798767) is (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde.
What is the SMILES notation for (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
The canonical SMILES for (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-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)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
The InChIKey is APHHVLGTVMYMRE-ZRNYCUNTSA-N. The full InChI is InChI=1S/C20H30O3/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/h11,13-18,22H,1,4-10H2,2-3H3/t13-,14-,15-,16-,17+,18?,19+,20+/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde?
(3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde is sourced from PubChem (CID 140798767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).