(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

C21H29ClO3 — CID 10021720

IUPAC(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
SMILESCC1(C)CCC[C@]2(C)[C@H]3Cc4c(cc(O)c(O)c4Cl)O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H29ClO3/c1-19(2)7-5-8-20(3)15(19)6-9-21(4)16(20)10-12-14(25-21)11-13(23)18(24)17(12)22/h11,15-16,23-24H,5-10H2,1-4H3/t15-,16+,20-,21-/m0/s1
InChIKeyBJHNCPSFXMOPPY-GQSCTRQFSA-N
MW364.91 g/mol
LogP5.69
Rot. Bonds

About (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

(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 (PubChem CID 10021720) has the molecular formula C21H29ClO3 and a molecular weight of 364.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10021720
Molecular FormulaC21H29ClO3
Molecular Weight364.91 g/mol
Exact Mass364.18
IUPAC Name(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
SMILESCC1(C)CCC[C@]2(C)[C@H]3Cc4c(cc(O)c(O)c4Cl)O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H29ClO3/c1-19(2)7-5-8-20(3)15(19)6-9-21(4)16(20)10-12-14(25-21)11-13(23)18(24)17(12)22/h11,15-16,23-24H,5-10H2,1-4H3/t15-,16+,20-,21-/m0/s1
InChIKeyBJHNCPSFXMOPPY-GQSCTRQFSA-N
XLogP5.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.91
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid
CID 146682890
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
(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
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 11200774
methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate
CID 11246229
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032
(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 23725943
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCC[C@]2(C)[C@H]3Cc4c(cc(O)c(O)c4Cl)O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is BJHNCPSFXMOPPY-GQSCTRQFSA-N. The full InChI is InChI=1S/C21H29ClO3/c1-19(2)7-5-8-20(3)15(19)6-9-21(4)16(20)10-12-14(25-21)11-13(23)18(24)17(12)22/h11,15-16,23-24H,5-10H2,1-4H3/t15-,16+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.91 g/mol, XLogP of 5.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10021720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).