[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone

C31H40O6 — CID 177144275

IUPAC[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone
SMILESCC(C)C1=C2C3=CC=C(C(=O)c4ccccc4)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C31H40O6/c1-18(2)21-12-13-30(3)14-15-31(4)22(25(21)30)11-10-20(26(33)19-8-6-5-7-9-19)16-24(31)37-29-28(35)27(34)23(32)17-36-29/h5-11,18,23-24,27-29,32,34-35H,12-17H2,1-4H3/t23-,24+,27+,28-,29+,30-,31-/m1/s1
InChIKeyNJZBEUZGTGPRSX-VLKYSQLYSA-N
MW508.66 g/mol
LogP4.50
Rot. Bonds5

About [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone

[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone (PubChem CID 177144275) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone
PubChem CID177144275
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone
SMILESCC(C)C1=C2C3=CC=C(C(=O)c4ccccc4)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C31H40O6/c1-18(2)21-12-13-30(3)14-15-31(4)22(25(21)30)11-10-20(26(33)19-8-6-5-7-9-19)16-24(31)37-29-28(35)27(34)23(32)17-36-29/h5-11,18,23-24,27-29,32,34-35H,12-17H2,1-4H3/t23-,24+,27+,28-,29+,30-,31-/m1/s1
InChIKeyNJZBEUZGTGPRSX-VLKYSQLYSA-N
XLogP4.50
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone?
The IUPAC name of [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone (CID 177144275) is [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone?
The canonical SMILES for [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone is CC(C)C1=C2C3=CC=C(C(=O)c4ccccc4)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone?
The InChIKey is NJZBEUZGTGPRSX-VLKYSQLYSA-N. The full InChI is InChI=1S/C31H40O6/c1-18(2)21-12-13-30(3)14-15-31(4)22(25(21)30)11-10-20(26(33)19-8-6-5-7-9-19)16-24(31)37-29-28(35)27(34)23(32)17-36-29/h5-11,18,23-24,27-29,32,34-35H,12-17H2,1-4H3/t23-,24+,27+,28-,29+,30-,31-/m1/s1.
What are the key properties of [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone?
[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone has a molecular weight of 508.66 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone is sourced from PubChem (CID 177144275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).