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

C21H32O4 — CID 15984523

IUPACmethyl (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
SMILESCOC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(CO)CC(O)[C@]1(C)CC2
InChIInChI=1S/C21H32O4/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/h5,13,16-17,22-23H,6-12H2,1-4H3/t16-,17?,20-,21+/m1/s1
InChIKeyAPRJCPOUJUKISA-IZBPLUDHSA-N
MW348.48 g/mol
LogP3.38
Rot. Bonds3

About 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

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 (PubChem CID 15984523) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15984523
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(CO)CC(O)[C@]1(C)CC2
InChIInChI=1S/C21H32O4/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/h5,13,16-17,22-23H,6-12H2,1-4H3/t16-,17?,20-,21+/m1/s1
InChIKeyAPRJCPOUJUKISA-IZBPLUDHSA-N
XLogP3.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(CO)CC(O)[C@]1(C)CC2.
What is the InChIKey of 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?
The InChIKey is APRJCPOUJUKISA-IZBPLUDHSA-N. The full InChI is InChI=1S/C21H32O4/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/h5,13,16-17,22-23H,6-12H2,1-4H3/t16-,17?,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 348.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15984523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).