(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one

C24H38O2 — CID 117069562

IUPAC(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@]2(C)COC(C3CC(=O)[C@]4(C)CC[C@H]5[C@H](C)CC[C@]354)[C@H]12
InChIInChI=1S/C24H38O2/c1-14(2)16-7-9-22(4)13-26-21(20(16)22)18-12-19(25)23(5)10-8-17-15(3)6-11-24(17,18)23/h14-18,20-21H,6-13H2,1-5H3/t15-,16+,17+,18?,20+,21?,22-,23+,24-/m1/s1
InChIKeyLHWJUJBEAYNUQJ-FMNYUTQNSA-N
MW358.57 g/mol
LogP5.50
Rot. Bonds2

About (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one

(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one (PubChem CID 117069562) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one.

Molecular Properties

Compound Name(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one
PubChem CID117069562
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@]2(C)COC(C3CC(=O)[C@]4(C)CC[C@H]5[C@H](C)CC[C@]354)[C@H]12
InChIInChI=1S/C24H38O2/c1-14(2)16-7-9-22(4)13-26-21(20(16)22)18-12-19(25)23(5)10-8-17-15(3)6-11-24(17,18)23/h14-18,20-21H,6-13H2,1-5H3/t15-,16+,17+,18?,20+,21?,22-,23+,24-/m1/s1
InChIKeyLHWJUJBEAYNUQJ-FMNYUTQNSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one?
The IUPAC name of (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one (CID 117069562) is (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one.
What is the SMILES notation for (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one?
The canonical SMILES for (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one is CC(C)[C@@H]1CC[C@]2(C)COC(C3CC(=O)[C@]4(C)CC[C@H]5[C@H](C)CC[C@]354)[C@H]12.
What is the InChIKey of (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one?
The InChIKey is LHWJUJBEAYNUQJ-FMNYUTQNSA-N. The full InChI is InChI=1S/C24H38O2/c1-14(2)16-7-9-22(4)13-26-21(20(16)22)18-12-19(25)23(5)10-8-17-15(3)6-11-24(17,18)23/h14-18,20-21H,6-13H2,1-5H3/t15-,16+,17+,18?,20+,21?,22-,23+,24-/m1/s1.
What are the key properties of (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one?
(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one has a molecular weight of 358.57 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one is sourced from PubChem (CID 117069562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).