(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C24H30O3 — CID 59504330

IUPAC(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCOC[C@H]1c2ccc(OC)cc2[C@@H]2CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H30O3/c1-25-15-23-20-13-12-18(27-3)14-22(20)19-6-4-5-7-21(19)24(23)16-8-10-17(26-2)11-9-16/h8-14,19,21,23-24H,4-7,15H2,1-3H3/t19-,21+,23+,24+/m1/s1
InChIKeyWSHBSKCVZAAJAD-NMTNEYKDSA-N
MW366.50 g/mol
LogP5.51
Rot. Bonds5

About (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 59504330) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID59504330
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCOC[C@H]1c2ccc(OC)cc2[C@@H]2CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H30O3/c1-25-15-23-20-13-12-18(27-3)14-22(20)19-6-4-5-7-21(19)24(23)16-8-10-17(26-2)11-9-16/h8-14,19,21,23-24H,4-7,15H2,1-3H3/t19-,21+,23+,24+/m1/s1
InChIKeyWSHBSKCVZAAJAD-NMTNEYKDSA-N
XLogP5.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 59504330) is (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is COC[C@H]1c2ccc(OC)cc2[C@@H]2CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is WSHBSKCVZAAJAD-NMTNEYKDSA-N. The full InChI is InChI=1S/C24H30O3/c1-25-15-23-20-13-12-18(27-3)14-22(20)19-6-4-5-7-21(19)24(23)16-8-10-17(26-2)11-9-16/h8-14,19,21,23-24H,4-7,15H2,1-3H3/t19-,21+,23+,24+/m1/s1.
What are the key properties of (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 366.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 59504330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).