[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone

C24H25NO4 — CID 66552306

IUPAC[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
SMILESCC1(C)Oc2cc(C(=O)c3c[nH]c4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIInChI=1S/C24H25NO4/c1-24(2)18-8-7-14(26)11-16(18)22-20(27)9-13(10-21(22)29-24)23(28)17-12-25-19-6-4-3-5-15(17)19/h3-6,9-10,12,14,16,18,25-27H,7-8,11H2,1-2H3/t14-,16-,18-/m1/s1
InChIKeyQWTJCXGRGYREOA-QGPMSJSTSA-N
MW391.47 g/mol
LogP4.52
Rot. Bonds2

About [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone

[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone (PubChem CID 66552306) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
PubChem CID66552306
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
SMILESCC1(C)Oc2cc(C(=O)c3c[nH]c4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIInChI=1S/C24H25NO4/c1-24(2)18-8-7-14(26)11-16(18)22-20(27)9-13(10-21(22)29-24)23(28)17-12-25-19-6-4-3-5-15(17)19/h3-6,9-10,12,14,16,18,25-27H,7-8,11H2,1-2H3/t14-,16-,18-/m1/s1
InChIKeyQWTJCXGRGYREOA-QGPMSJSTSA-N
XLogP4.52
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone?
The IUPAC name of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone (CID 66552306) is [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone.
What is the SMILES notation for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone?
The canonical SMILES for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone is CC1(C)Oc2cc(C(=O)c3c[nH]c4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21.
What is the InChIKey of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone?
The InChIKey is QWTJCXGRGYREOA-QGPMSJSTSA-N. The full InChI is InChI=1S/C24H25NO4/c1-24(2)18-8-7-14(26)11-16(18)22-20(27)9-13(10-21(22)29-24)23(28)17-12-25-19-6-4-3-5-15(17)19/h3-6,9-10,12,14,16,18,25-27H,7-8,11H2,1-2H3/t14-,16-,18-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone?
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone has a molecular weight of 391.47 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone is sourced from PubChem (CID 66552306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).