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

C25H27NO4 — CID 66552307

IUPAC[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)c2ccccc21
InChIInChI=1S/C25H27NO4/c1-25(2)19-9-8-15(27)12-17(19)23-21(28)10-14(11-22(23)30-25)24(29)18-13-26(3)20-7-5-4-6-16(18)20/h4-7,10-11,13,15,17,19,27-28H,8-9,12H2,1-3H3/t15-,17-,19-/m1/s1
InChIKeyUGRFMKJROSINFZ-SZVBFZGTSA-N
MW405.49 g/mol
LogP4.53
Rot. Bonds2

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

[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1-methylindol-3-yl)methanone (PubChem CID 66552307) has the molecular formula C25H27NO4 and a molecular weight of 405.49 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]-(1-methylindol-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]-(1-methylindol-3-yl)methanone
PubChem CID66552307
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)c2ccccc21
InChIInChI=1S/C25H27NO4/c1-25(2)19-9-8-15(27)12-17(19)23-21(28)10-14(11-22(23)30-25)24(29)18-13-26(3)20-7-5-4-6-16(18)20/h4-7,10-11,13,15,17,19,27-28H,8-9,12H2,1-3H3/t15-,17-,19-/m1/s1
InChIKeyUGRFMKJROSINFZ-SZVBFZGTSA-N
XLogP4.53
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1-methylindol-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]-(1-methylindol-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]-(1-methylindol-3-yl)methanone (CID 66552307) is [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1-methylindol-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]-(1-methylindol-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]-(1-methylindol-3-yl)methanone is Cn1cc(C(=O)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)c2ccccc21.
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]-(1-methylindol-3-yl)methanone?
The InChIKey is UGRFMKJROSINFZ-SZVBFZGTSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2)19-9-8-15(27)12-17(19)23-21(28)10-14(11-22(23)30-25)24(29)18-13-26(3)20-7-5-4-6-16(18)20/h4-7,10-11,13,15,17,19,27-28H,8-9,12H2,1-3H3/t15-,17-,19-/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]-(1-methylindol-3-yl)methanone?
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1-methylindol-3-yl)methanone has a molecular weight of 405.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 66552307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).