(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol

C21H29NO3 — CID 56838225

IUPAC(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol
SMILESCC1(C)/C(=N/O)CC[C@]2(C)[C@H]3Cc4cc(O)cc(O)c4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H29NO3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(19)22-25)10-12-9-13(23)11-14(24)18(12)21/h9,11,15-16,23-25H,5-8,10H2,1-4H3/b22-17+/t15-,16+,20-,21+/m0/s1
InChIKeyKEEBLZXRKFYBOM-OAIFFWINSA-N
MW343.47 g/mol
LogP4.59
Rot. Bonds

About (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol

(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol (PubChem CID 56838225) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol.

Molecular Properties

Compound Name(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol
PubChem CID56838225
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol
SMILESCC1(C)/C(=N/O)CC[C@]2(C)[C@H]3Cc4cc(O)cc(O)c4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H29NO3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(19)22-25)10-12-9-13(23)11-14(24)18(12)21/h9,11,15-16,23-25H,5-8,10H2,1-4H3/b22-17+/t15-,16+,20-,21+/m0/s1
InChIKeyKEEBLZXRKFYBOM-OAIFFWINSA-N
XLogP4.59
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol?
The IUPAC name of (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol (CID 56838225) is (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol.
What is the SMILES notation for (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol?
The canonical SMILES for (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol is CC1(C)/C(=N/O)CC[C@]2(C)[C@H]3Cc4cc(O)cc(O)c4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol?
The InChIKey is KEEBLZXRKFYBOM-OAIFFWINSA-N. The full InChI is InChI=1S/C21H29NO3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(19)22-25)10-12-9-13(23)11-14(24)18(12)21/h9,11,15-16,23-25H,5-8,10H2,1-4H3/b22-17+/t15-,16+,20-,21+/m0/s1.
What are the key properties of (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol?
(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol has a molecular weight of 343.47 g/mol, XLogP of 4.59, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol is sourced from PubChem (CID 56838225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).