[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate

C22H28O6 — CID 11984022

IUPAC[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CC[C@H]4O)CC[C@]2(C)[C@H]1C(C)C
InChIInChI=1S/C22H28O6/c1-10(2)14-19(27-11(3)23)17(25)16-18-15-13(20(26)28-18)12(24)6-7-21(15,4)8-9-22(14,16)5/h10,12,14,19,24H,6-9H2,1-5H3/t12-,14+,19-,21+,22-/m1/s1
InChIKeyQCQNZSFRYFQBAE-AWCXQADTSA-N
MW388.46 g/mol
LogP2.84
Rot. Bonds2

About [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate

[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate (PubChem CID 11984022) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
PubChem CID11984022
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CC[C@H]4O)CC[C@]2(C)[C@H]1C(C)C
InChIInChI=1S/C22H28O6/c1-10(2)14-19(27-11(3)23)17(25)16-18-15-13(20(26)28-18)12(24)6-7-21(15,4)8-9-22(14,16)5/h10,12,14,19,24H,6-9H2,1-5H3/t12-,14+,19-,21+,22-/m1/s1
InChIKeyQCQNZSFRYFQBAE-AWCXQADTSA-N
XLogP2.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R,6R,9R,12S)-3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one
CID 62707591
(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione
CID 53348461
[(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate
CID 51693541
3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-14-one
CID 162862061
(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 162938697
6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
CID 162938696
4,12-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,13(16)-triene-3,14-dione
CID 162902333
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
(2-oxo-4-propan-2-ylazetidin-3-yl) acetate
CID 22382233
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate?
The IUPAC name of [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate (CID 11984022) is [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate.
What is the SMILES notation for [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate?
The canonical SMILES for [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate is CC(=O)O[C@H]1C(=O)C2=C3OC(=O)C4=C3[C@@](C)(CC[C@H]4O)CC[C@]2(C)[C@H]1C(C)C.
What is the InChIKey of [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate?
The InChIKey is QCQNZSFRYFQBAE-AWCXQADTSA-N. The full InChI is InChI=1S/C22H28O6/c1-10(2)14-19(27-11(3)23)17(25)16-18-15-13(20(26)28-18)12(24)6-7-21(15,4)8-9-22(14,16)5/h10,12,14,19,24H,6-9H2,1-5H3/t12-,14+,19-,21+,22-/m1/s1.
What are the key properties of [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate?
[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate is sourced from PubChem (CID 11984022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).