[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate

C22H30O5 — CID 146683326

IUPAC[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate
SMILESCC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@@]3(C)CC[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C22H30O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,17,24,26H,6-9,11H2,1-5H3/t17-,21-,22-/m0/s1
InChIKeySYXVMJQEQXBCIE-HSQYWUDLSA-N
MW374.48 g/mol
LogP3.78
Rot. Bonds3

About [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate

[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate (PubChem CID 146683326) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate
PubChem CID146683326
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate
SMILESCC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@@]3(C)CC[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C22H30O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,17,24,26H,6-9,11H2,1-5H3/t17-,21-,22-/m0/s1
InChIKeySYXVMJQEQXBCIE-HSQYWUDLSA-N
XLogP3.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate with MolForge

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Related Compounds

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CID 74975865
(4aS,10aR,11aR,11bS)-2-hydroxy-4,4,8,11b-tetramethyl-4a,5,6,10a,11,11a-hexahydronaphtho[2,1-f][1]benzofuran-3,9-dione
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CID 52943704
Cercosporene A
CID 90670419
Cercosporene B
CID 90670420
Acremeremophilane C
CID 139589592
4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one
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Nubenolide
CID 16088181
(10S,13S,17R)-7-hydroxy-13-methyl-6-propan-2-yl-11-oxatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),2,6,8-tetraene-4,5,12-trione
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Hainanmycin A
CID 139591226
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Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate?
The IUPAC name of [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate (CID 146683326) is [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate.
What is the SMILES notation for [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate?
The canonical SMILES for [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate is CC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@@]3(C)CC[C@]2(C)CC[C@@H]1O.
What is the InChIKey of [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate?
The InChIKey is SYXVMJQEQXBCIE-HSQYWUDLSA-N. The full InChI is InChI=1S/C22H30O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,17,24,26H,6-9,11H2,1-5H3/t17-,21-,22-/m0/s1.
What are the key properties of [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate?
[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate has a molecular weight of 374.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate is sourced from PubChem (CID 146683326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).