[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate

C25H32O6 — CID 22789102

IUPAC[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate
SMILESCC(=O)Oc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)[C@@H]4OC(C)(C)O[C@@H]4C[C@H]3[C@H]1CC2
InChIInChI=1S/C25H32O6/c1-13(26)28-16-10-15-6-7-17-18(22(15)20(11-16)29-14(2)27)8-9-25(5)19(17)12-21-23(25)31-24(3,4)30-21/h10-11,17-19,21,23H,6-9,12H2,1-5H3/t17-,18-,19-,21+,23+,25-/m0/s1
InChIKeyJOHRLGSVVWFHCD-PZMICJGSSA-N
MW428.53 g/mol
LogP4.52
Rot. Bonds2

About [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate

[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate (PubChem CID 22789102) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate
PubChem CID22789102
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate
SMILESCC(=O)Oc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)[C@@H]4OC(C)(C)O[C@@H]4C[C@H]3[C@H]1CC2
InChIInChI=1S/C25H32O6/c1-13(26)28-16-10-15-6-7-17-18(22(15)20(11-16)29-14(2)27)8-9-25(5)19(17)12-21-23(25)31-24(3,4)30-21/h10-11,17-19,21,23H,6-9,12H2,1-5H3/t17-,18-,19-,21+,23+,25-/m0/s1
InChIKeyJOHRLGSVVWFHCD-PZMICJGSSA-N
XLogP4.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614380
[(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614585
[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 54404328
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate
CID 70614557
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(1R,2S,4S,6R,7S,10S)-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-trien-14-ol
CID 21117643
[(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] benzoate
CID 22298947
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate?
The IUPAC name of [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate (CID 22789102) is [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate?
The canonical SMILES for [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate is CC(=O)Oc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)[C@@H]4OC(C)(C)O[C@@H]4C[C@H]3[C@H]1CC2.
What is the InChIKey of [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate?
The InChIKey is JOHRLGSVVWFHCD-PZMICJGSSA-N. The full InChI is InChI=1S/C25H32O6/c1-13(26)28-16-10-15-6-7-17-18(22(15)20(11-16)29-14(2)27)8-9-25(5)19(17)12-21-23(25)31-24(3,4)30-21/h10-11,17-19,21,23H,6-9,12H2,1-5H3/t17-,18-,19-,21+,23+,25-/m0/s1.
What are the key properties of [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate?
[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate has a molecular weight of 428.53 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate is sourced from PubChem (CID 22789102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).