(3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

C25H32Cl2O7 — CID 156581867

IUPAC(3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)O[C@@]2(C[C@H]3C(C)(C)[C@@H](Cl)CC[C@]3(C)O)C(=O)c3cc(O)cc(O)c3C(=O)[C@@]2(O)C[C@H]1Cl
InChIInChI=1S/C25H32Cl2O7/c1-21(2)15(23(5,32)7-6-16(21)26)10-25-19(30)13-8-12(28)9-14(29)18(13)20(31)24(25,33)11-17(27)22(3,4)34-25/h8-9,15-17,28-29,32-33H,6-7,10-11H2,1-5H3/t15-,16-,17+,23-,24-,25-/m0/s1
InChIKeyBLPXOZCSIARXAT-VTQDYBALSA-N
MW515.43 g/mol
LogP3.94
Rot. Bonds2

About (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

(3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione (PubChem CID 156581867) has the molecular formula C25H32Cl2O7 and a molecular weight of 515.43 g/mol. Its IUPAC name is (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name(3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
PubChem CID156581867
Molecular FormulaC25H32Cl2O7
Molecular Weight515.43 g/mol
Exact Mass514.15
IUPAC Name(3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)O[C@@]2(C[C@H]3C(C)(C)[C@@H](Cl)CC[C@]3(C)O)C(=O)c3cc(O)cc(O)c3C(=O)[C@@]2(O)C[C@H]1Cl
InChIInChI=1S/C25H32Cl2O7/c1-21(2)15(23(5,32)7-6-16(21)26)10-25-19(30)13-8-12(28)9-14(29)18(13)20(31)24(25,33)11-17(27)22(3,4)34-25/h8-9,15-17,28-29,32-33H,6-7,10-11H2,1-5H3/t15-,16-,17+,23-,24-,25-/m0/s1
InChIKeyBLPXOZCSIARXAT-VTQDYBALSA-N
XLogP3.94
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
The IUPAC name of (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione (CID 156581867) is (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione.
What is the SMILES notation for (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
The canonical SMILES for (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione is CC1(C)O[C@@]2(C[C@H]3C(C)(C)[C@@H](Cl)CC[C@]3(C)O)C(=O)c3cc(O)cc(O)c3C(=O)[C@@]2(O)C[C@H]1Cl.
What is the InChIKey of (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
The InChIKey is BLPXOZCSIARXAT-VTQDYBALSA-N. The full InChI is InChI=1S/C25H32Cl2O7/c1-21(2)15(23(5,32)7-6-16(21)26)10-25-19(30)13-8-12(28)9-14(29)18(13)20(31)24(25,33)11-17(27)22(3,4)34-25/h8-9,15-17,28-29,32-33H,6-7,10-11H2,1-5H3/t15-,16-,17+,23-,24-,25-/m0/s1.
What are the key properties of (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
(3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione has a molecular weight of 515.43 g/mol, XLogP of 3.94, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione is sourced from PubChem (CID 156581867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).