[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate

C27H40O5 — CID 177269951

IUPAC[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2CO
InChIInChI=1S/C27H40O5/c1-24(2,3)23(30)31-20-13-16-17(15-28)22-26(6)11-8-10-25(4,5)21(26)9-12-27(22,7)32-19(16)14-18(20)29/h13-14,17,21-22,28-29H,8-12,15H2,1-7H3/t17-,21+,22-,26+,27+/m1/s1
InChIKeyYFMVUBGNWLKDMN-XPIYKCIZSA-N
MW444.61 g/mol
LogP5.81
Rot. Bonds2

About [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate

[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate (PubChem CID 177269951) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
PubChem CID177269951
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2CO
InChIInChI=1S/C27H40O5/c1-24(2,3)23(30)31-20-13-16-17(15-28)22-26(6)11-8-10-25(4,5)21(26)9-12-27(22,7)32-19(16)14-18(20)29/h13-14,17,21-22,28-29H,8-12,15H2,1-7H3/t17-,21+,22-,26+,27+/m1/s1
InChIKeyYFMVUBGNWLKDMN-XPIYKCIZSA-N
XLogP5.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10811171
(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
CID 71447333
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(4aS,6aS,12aR,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10021720
[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate
CID 15887259
[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
CID 11365453
2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol
CID 163105655
(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
CID 124523229
(1S,4S,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
CID 97027948
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
(1S,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 10955280
(1S,2R,4aS,8aR)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 101048550

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate (CID 177269951) is [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2CO.
What is the InChIKey of [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate?
The InChIKey is YFMVUBGNWLKDMN-XPIYKCIZSA-N. The full InChI is InChI=1S/C27H40O5/c1-24(2,3)23(30)31-20-13-16-17(15-28)22-26(6)11-8-10-25(4,5)21(26)9-12-27(22,7)32-19(16)14-18(20)29/h13-14,17,21-22,28-29H,8-12,15H2,1-7H3/t17-,21+,22-,26+,27+/m1/s1.
What are the key properties of [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate?
[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate has a molecular weight of 444.61 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177269951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).