methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate

C21H30O4 — CID 15984521

IUPACmethyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
SMILESCOC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(C=O)CC(O)[C@]1(C)CC2
InChIInChI=1S/C21H30O4/c1-13(2)15-7-8-21(19(24)25-4)10-9-20(3)16(18(15)21)6-5-14(12-22)11-17(20)23/h5,12-13,16-17,23H,6-11H2,1-4H3/t16-,17?,20-,21+/m1/s1
InChIKeyIOIMBQIGAQVJCQ-IZBPLUDHSA-N
MW346.47 g/mol
LogP3.59
Rot. Bonds3

About methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate

methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate (PubChem CID 15984521) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
PubChem CID15984521
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
SMILESCOC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(C=O)CC(O)[C@]1(C)CC2
InChIInChI=1S/C21H30O4/c1-13(2)15-7-8-21(19(24)25-4)10-9-20(3)16(18(15)21)6-5-14(12-22)11-17(20)23/h5,12-13,16-17,23H,6-11H2,1-4H3/t16-,17?,20-,21+/m1/s1
InChIKeyIOIMBQIGAQVJCQ-IZBPLUDHSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate with MolForge

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Related Compounds

methyl (3aS,5aR,10aR)-6-hydroxy-8-(hydroxymethyl)-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984523
methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)
CID 162052332
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
CID 85146869
14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid
CID 75072232
(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
CID 91112082
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
CID 90467810
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 5317451
(4aR,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 71767129
(4aR,6aR,7S,11aR,11bR)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162878858

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate?
The IUPAC name of methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate (CID 15984521) is methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate?
The canonical SMILES for methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate is COC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(C=O)CC(O)[C@]1(C)CC2.
What is the InChIKey of methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate?
The InChIKey is IOIMBQIGAQVJCQ-IZBPLUDHSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(2)15-7-8-21(19(24)25-4)10-9-20(3)16(18(15)21)6-5-14(12-22)11-17(20)23/h5,12-13,16-17,23H,6-11H2,1-4H3/t16-,17?,20-,21+/m1/s1.
What are the key properties of methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate?
methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate is sourced from PubChem (CID 15984521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).