methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate

C20H28O5 — CID 59804537

IUPACmethyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=C2C3=C(CC[C@H]2[C@@H]1CO)CC1(CC3)OCCO1
InChIInChI=1S/C20H28O5/c1-19(18(22)23-2)7-5-15-14-6-8-20(24-9-10-25-20)11-13(14)3-4-16(15)17(19)12-21/h5,16-17,21H,3-4,6-12H2,1-2H3/t16-,17+,19+/m1/s1
InChIKeyMMDZRJFCXGZNDA-AOIWGVFYSA-N
MW348.44 g/mol
LogP2.74
Rot. Bonds2

About methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate

methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate (PubChem CID 59804537) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
PubChem CID59804537
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=C2C3=C(CC[C@H]2[C@@H]1CO)CC1(CC3)OCCO1
InChIInChI=1S/C20H28O5/c1-19(18(22)23-2)7-5-15-14-6-8-20(24-9-10-25-20)11-13(14)3-4-16(15)17(19)12-21/h5,16-17,21H,3-4,6-12H2,1-2H3/t16-,17+,19+/m1/s1
InChIKeyMMDZRJFCXGZNDA-AOIWGVFYSA-N
XLogP2.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The IUPAC name of methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate (CID 59804537) is methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The canonical SMILES for methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate is COC(=O)[C@@]1(C)CC=C2C3=C(CC[C@H]2[C@@H]1CO)CC1(CC3)OCCO1.
What is the InChIKey of methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The InChIKey is MMDZRJFCXGZNDA-AOIWGVFYSA-N. The full InChI is InChI=1S/C20H28O5/c1-19(18(22)23-2)7-5-15-14-6-8-20(24-9-10-25-20)11-13(14)3-4-16(15)17(19)12-21/h5,16-17,21H,3-4,6-12H2,1-2H3/t16-,17+,19+/m1/s1.
What are the key properties of methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate is sourced from PubChem (CID 59804537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).