5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

C22H30O5 — CID 14314747

IUPAC5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
SMILESCC(=O)Oc1c(O)c(C(C)C)cc2c1C1(C(=O)O)CCCC(C)(C)C1CC2
InChIInChI=1S/C22H30O5/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,20(25)26)17(14)19(18(15)24)27-13(3)23/h11-12,16,24H,6-10H2,1-5H3,(H,25,26)
InChIKeyXXDPOBFOFASYAX-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.54
Rot. Bonds3

About 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid (PubChem CID 14314747) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid.

Molecular Properties

Compound Name5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
PubChem CID14314747
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
SMILESCC(=O)Oc1c(O)c(C(C)C)cc2c1C1(C(=O)O)CCCC(C)(C)C1CC2
InChIInChI=1S/C22H30O5/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,20(25)26)17(14)19(18(15)24)27-13(3)23/h11-12,16,24H,6-10H2,1-5H3,(H,25,26)
InChIKeyXXDPOBFOFASYAX-UHFFFAOYSA-N
XLogP4.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aR)-6-acetyloxy-5-methoxycarbonyl-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 59919882
(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
CID 158310073
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819
(4aR)-5,8-dihydroxy-1-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,4a-dicarboxylic acid
CID 25188658
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
CID 177108058
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
CID 101257727
1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 11482317
[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate
CID 46211335
(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one
CID 71770712
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
CID 162908373
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 163049871

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The IUPAC name of 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid (CID 14314747) is 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid.
What is the SMILES notation for 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The canonical SMILES for 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid is CC(=O)Oc1c(O)c(C(C)C)cc2c1C1(C(=O)O)CCCC(C)(C)C1CC2.
What is the InChIKey of 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The InChIKey is XXDPOBFOFASYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,20(25)26)17(14)19(18(15)24)27-13(3)23/h11-12,16,24H,6-10H2,1-5H3,(H,25,26).
What are the key properties of 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid is sourced from PubChem (CID 14314747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).