[6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate

C25H40O5 — CID 162883779

IUPAC[6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate
SMILESCC(=O)OC1CC(C)(C)C2CCC3(C)C(CC(OC(C)=O)C4(C)C(CO)C34)C2(C)C1
InChIInChI=1S/C25H40O5/c1-14(27)29-16-11-22(3,4)18-8-9-23(5)19(24(18,6)12-16)10-20(30-15(2)28)25(7)17(13-26)21(23)25/h16-21,26H,8-13H2,1-7H3
InChIKeyFPQQEIMHYJQCSQ-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.36
Rot. Bonds3

About [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate

[6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate (PubChem CID 162883779) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate
PubChem CID162883779
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate
SMILESCC(=O)OC1CC(C)(C)C2CCC3(C)C(CC(OC(C)=O)C4(C)C(CO)C34)C2(C)C1
InChIInChI=1S/C25H40O5/c1-14(27)29-16-11-22(3,4)18-8-9-23(5)19(24(18,6)12-16)10-20(30-15(2)28)25(7)17(13-26)21(23)25/h16-21,26H,8-13H2,1-7H3
InChIKeyFPQQEIMHYJQCSQ-UHFFFAOYSA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate?
The IUPAC name of [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate (CID 162883779) is [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate.
What is the SMILES notation for [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate?
The canonical SMILES for [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate is CC(=O)OC1CC(C)(C)C2CCC3(C)C(CC(OC(C)=O)C4(C)C(CO)C34)C2(C)C1.
What is the InChIKey of [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate?
The InChIKey is FPQQEIMHYJQCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-14(27)29-16-11-22(3,4)18-8-9-23(5)19(24(18,6)12-16)10-20(30-15(2)28)25(7)17(13-26)21(23)25/h16-21,26H,8-13H2,1-7H3.
What are the key properties of [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate?
[6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate has a molecular weight of 420.59 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-1-(hydroxymethyl)-1b,4,4,7a,9a-pentamethyl-1a,2,3,3a,5,6,7,7b,8,9-decahydro-1H-cyclopropa[a]phenanthren-9-yl] acetate is sourced from PubChem (CID 162883779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).