(2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C30H32N2O7 — CID 135068810

IUPAC(2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)Oc3c(ccc(OCc4ccc([N+](=O)[O-])cc4)c3Cc3ccc([N+](=O)[O-])cc3)C[C@H]12
InChIInChI=1S/C30H32N2O7/c1-29(2)26-17-21-8-13-25(38-18-20-6-11-23(12-7-20)32(36)37)24(16-19-4-9-22(10-5-19)31(34)35)28(21)39-30(26,3)15-14-27(29)33/h4-13,26-27,33H,14-18H2,1-3H3/t26-,27-,30-/m1/s1
InChIKeyWZNZYLZSKLPKME-YCVRVPNXSA-N
MW532.59 g/mol
LogP6.16
Rot. Bonds7

About (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 135068810) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

Compound Name(2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
PubChem CID135068810
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name(2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)Oc3c(ccc(OCc4ccc([N+](=O)[O-])cc4)c3Cc3ccc([N+](=O)[O-])cc3)C[C@H]12
InChIInChI=1S/C30H32N2O7/c1-29(2)26-17-21-8-13-25(38-18-20-6-11-23(12-7-20)32(36)37)24(16-19-4-9-22(10-5-19)31(34)35)28(21)39-30(26,3)15-14-27(29)33/h4-13,26-27,33H,14-18H2,1-3H3/t26-,27-,30-/m1/s1
InChIKeyWZNZYLZSKLPKME-YCVRVPNXSA-N
XLogP6.16
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aR,9aR)-7-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene-1,3-diol;(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol;(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol;(2R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 159837939
5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
CID 67268706
2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
CID 171774334
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
(2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
CID 155451372
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
2-[(4-nitrophenyl)methoxy]naphthalene-1-carbaldehyde
CID 882524

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The IUPAC name of (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 135068810) is (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.
What is the SMILES notation for (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The canonical SMILES for (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is CC1(C)[C@H](O)CC[C@@]2(C)Oc3c(ccc(OCc4ccc([N+](=O)[O-])cc4)c3Cc3ccc([N+](=O)[O-])cc3)C[C@H]12.
What is the InChIKey of (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The InChIKey is WZNZYLZSKLPKME-YCVRVPNXSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-29(2)26-17-21-8-13-25(38-18-20-6-11-23(12-7-20)32(36)37)24(16-19-4-9-22(10-5-19)31(34)35)28(21)39-30(26,3)15-14-27(29)33/h4-13,26-27,33H,14-18H2,1-3H3/t26-,27-,30-/m1/s1.
What are the key properties of (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
(2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 532.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-1,1,4a-trimethyl-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methyl]-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 135068810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).